REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tbj_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.684 176.600 0.139 0.000 0.988 6 K CA 0.000 56.311 56.287 0.040 0.000 0.838 6 K CB 0.000 32.581 32.500 0.135 0.000 1.064 7 P HA 0.477 nan 4.420 nan 0.000 0.286 7 P C -0.878 176.460 177.300 0.063 0.000 1.261 7 P CA -0.564 62.590 63.100 0.090 0.000 0.821 7 P CB 0.624 32.359 31.700 0.058 0.000 1.013 8 I N 1.837 122.388 120.570 -0.033 0.000 2.533 8 I HA 0.368 4.542 4.170 0.007 0.000 0.290 8 I C -0.009 176.044 176.117 -0.106 0.000 1.056 8 I CA -0.719 60.480 61.300 -0.168 0.000 1.057 8 I CB 1.823 39.531 38.000 -0.487 0.000 1.240 8 I HN 0.395 nan 8.210 nan 0.000 0.423 9 E N 5.670 125.828 120.200 -0.071 0.000 2.216 9 E HA 0.506 4.860 4.350 0.007 0.000 0.260 9 E C -1.328 175.259 176.600 -0.023 0.000 0.880 9 E CA -0.651 55.734 56.400 -0.024 0.000 0.765 9 E CB 1.452 31.162 29.700 0.017 0.000 1.174 9 E HN 0.320 nan 8.360 nan 0.000 0.417 10 I N 5.293 125.856 120.570 -0.012 0.000 2.441 10 I HA 0.234 4.408 4.170 0.007 0.000 0.287 10 I C -0.150 175.984 176.117 0.029 0.000 1.049 10 I CA 0.021 61.321 61.300 -0.000 0.000 1.381 10 I CB 0.808 38.805 38.000 -0.004 0.000 1.409 10 I HN 0.524 nan 8.210 nan 0.000 0.523 11 I N 5.414 125.989 120.570 0.008 0.000 2.468 11 I HA 0.434 4.608 4.170 0.007 0.000 0.285 11 I C 0.421 176.557 176.117 0.032 0.000 1.039 11 I CA -0.596 60.697 61.300 -0.013 0.000 1.074 11 I CB 1.796 39.744 38.000 -0.088 0.000 1.228 11 I HN 0.649 nan 8.210 nan 0.000 0.436 12 G N 4.176 113.006 108.800 0.051 0.000 2.353 12 G HA2 0.579 4.543 3.960 0.007 0.000 0.284 12 G HA3 0.579 4.543 3.960 0.007 0.000 0.284 12 G C -0.179 174.801 174.900 0.132 0.000 1.172 12 G CA -0.362 44.785 45.100 0.077 0.000 0.854 12 G HN 0.752 nan 8.290 nan 0.000 0.485 13 A N 4.567 127.510 122.820 0.205 0.000 3.165 13 A HA 0.589 4.913 4.320 0.007 0.000 0.331 13 A C -2.059 175.779 177.584 0.424 0.000 1.034 13 A CA -1.298 50.974 52.037 0.392 0.000 0.906 13 A CB 0.831 20.001 19.000 0.284 0.000 1.054 13 A HN 0.480 nan 8.150 nan 0.000 0.484 14 P HA 0.149 nan 4.420 nan 0.000 0.244 14 P C -0.943 176.636 177.300 0.465 0.000 1.723 14 P CA 0.437 63.744 63.100 0.345 0.000 1.110 14 P CB -0.525 31.313 31.700 0.230 0.000 1.972 15 F N 2.149 122.184 119.950 0.142 0.000 2.563 15 F HA 0.442 4.965 4.527 -0.007 0.000 0.316 15 F C 0.749 176.547 175.800 -0.002 0.000 1.076 15 F CA -0.533 57.462 58.000 -0.009 0.000 0.921 15 F CB 2.338 41.136 39.000 -0.336 0.000 1.209 15 F HN 0.079 nan 8.300 nan 0.000 0.462 16 S N 1.541 116.798 115.700 -0.738 0.000 2.820 16 S HA 0.172 4.647 4.470 0.007 0.000 0.265 16 S C 0.744 175.024 174.600 -0.533 0.000 1.043 16 S CA -0.405 57.531 58.200 -0.440 0.000 1.245 16 S CB 0.002 63.075 63.200 -0.211 0.000 1.187 16 S HN 0.572 nan 8.310 nan 0.000 0.673 17 K N 2.109 121.886 120.400 -1.038 0.000 2.515 17 K HA 0.254 4.578 4.320 0.007 0.000 0.196 17 K C 1.871 178.372 176.600 -0.164 0.000 1.038 17 K CA 0.923 56.905 56.287 -0.509 0.000 0.967 17 K CB -0.763 31.486 32.500 -0.419 0.000 0.780 17 K HN 0.537 nan 8.250 nan 0.000 0.483 18 G N 0.469 109.215 108.800 -0.090 0.000 2.498 18 G HA2 -0.181 3.784 3.960 0.007 0.000 0.219 18 G HA3 -0.181 3.784 3.960 0.007 0.000 0.219 18 G C 0.186 175.108 174.900 0.037 0.000 1.119 18 G CA 0.638 45.791 45.100 0.088 0.000 0.766 18 G HN 0.437 nan 8.290 nan 0.000 0.552 19 Q N -1.958 117.832 119.800 -0.017 0.000 2.590 19 Q HA 0.466 4.810 4.340 0.007 0.000 0.295 19 Q C -2.482 173.500 176.000 -0.030 0.000 0.973 19 Q CA -1.543 54.255 55.803 -0.010 0.000 0.768 19 Q CB 1.395 30.134 28.738 0.001 0.000 1.479 19 Q HN -0.085 nan 8.270 nan 0.000 0.419 20 P HA -0.037 nan 4.420 nan 0.000 0.229 20 P C -0.535 176.753 177.300 -0.020 0.000 1.160 20 P CA 0.605 63.695 63.100 -0.018 0.000 0.777 20 P CB 0.433 32.129 31.700 -0.007 0.000 0.814 21 R N 0.784 121.273 120.500 -0.018 0.000 2.202 21 R HA 0.481 4.825 4.340 0.007 0.000 0.334 21 R C 0.841 177.126 176.300 -0.025 0.000 1.036 21 R CA -0.387 55.705 56.100 -0.015 0.000 0.878 21 R CB 0.875 31.173 30.300 -0.004 0.000 1.067 21 R HN 0.022 nan 8.270 nan 0.000 0.457 22 G N 0.391 109.176 108.800 -0.025 0.000 2.467 22 G HA2 0.417 4.381 3.960 0.007 0.000 0.257 22 G HA3 0.417 4.381 3.960 0.007 0.000 0.257 22 G C 0.700 175.591 174.900 -0.016 0.000 1.227 22 G CA 0.403 45.485 45.100 -0.030 0.000 0.835 22 G HN 0.702 nan 8.290 nan 0.000 0.556 23 G N -0.640 108.152 108.800 -0.014 0.000 3.345 23 G HA2 -0.169 3.795 3.960 0.007 0.000 0.199 23 G HA3 -0.169 3.795 3.960 0.007 0.000 0.199 23 G C 1.340 176.244 174.900 0.007 0.000 1.057 23 G CA 0.797 45.897 45.100 -0.000 0.000 0.865 23 G HN 1.399 nan 8.290 nan 0.000 0.449 24 V N 2.293 122.208 119.914 0.002 0.000 2.720 24 V HA -0.068 4.056 4.120 0.007 0.000 0.256 24 V C 2.651 178.765 176.094 0.034 0.000 1.082 24 V CA 2.452 64.762 62.300 0.017 0.000 1.101 24 V CB -0.655 31.177 31.823 0.015 0.000 0.693 24 V HN 0.697 nan 8.190 nan 0.000 0.479 25 E N 1.997 122.214 120.200 0.028 0.000 2.204 25 E HA -0.268 4.086 4.350 0.007 0.000 0.195 25 E C 1.801 178.441 176.600 0.067 0.000 0.990 25 E CA 1.402 57.842 56.400 0.067 0.000 0.821 25 E CB -0.420 29.314 29.700 0.057 0.000 0.750 25 E HN 0.638 nan 8.360 nan 0.000 0.477 26 K N 0.619 121.044 120.400 0.043 0.000 2.504 26 K HA 0.039 4.363 4.320 0.007 0.000 0.195 26 K C 2.022 178.643 176.600 0.036 0.000 1.036 26 K CA 0.524 56.833 56.287 0.036 0.000 0.984 26 K CB -0.146 32.369 32.500 0.025 0.000 0.788 26 K HN 0.298 nan 8.250 nan 0.000 0.488 27 G N 2.619 111.443 108.800 0.041 0.000 2.446 27 G HA2 -0.202 3.762 3.960 0.007 0.000 0.217 27 G HA3 -0.202 3.762 3.960 0.007 0.000 0.217 27 G C -1.073 173.848 174.900 0.034 0.000 1.168 27 G CA 0.602 45.722 45.100 0.034 0.000 0.771 27 G HN 0.233 nan 8.290 nan 0.000 0.551 28 P HA -0.041 nan 4.420 nan 0.000 0.214 28 P C 2.384 179.702 177.300 0.030 0.000 1.162 28 P CA 2.116 65.241 63.100 0.043 0.000 0.879 28 P CB -0.208 31.529 31.700 0.062 0.000 0.786 29 A N 0.063 122.902 122.820 0.032 0.000 1.903 29 A HA -0.241 4.083 4.320 0.007 0.000 0.219 29 A C 2.266 179.860 177.584 0.017 0.000 1.191 29 A CA 2.547 54.598 52.037 0.023 0.000 0.638 29 A CB -1.757 17.258 19.000 0.025 0.000 0.823 29 A HN 0.222 nan 8.150 nan 0.000 0.451 30 A N -1.423 121.408 122.820 0.019 0.000 2.167 30 A HA 0.322 4.646 4.320 0.007 0.000 0.214 30 A C 1.970 179.560 177.584 0.011 0.000 1.151 30 A CA 0.899 52.945 52.037 0.014 0.000 0.735 30 A CB -0.324 18.685 19.000 0.016 0.000 0.802 30 A HN 0.469 nan 8.150 nan 0.000 0.467 31 L N -1.668 119.561 121.223 0.010 0.000 2.298 31 L HA 0.056 4.400 4.340 0.007 0.000 0.209 31 L C 2.678 179.550 176.870 0.003 0.000 1.084 31 L CA 0.352 55.194 54.840 0.004 0.000 0.816 31 L CB -0.226 41.834 42.059 0.002 0.000 0.967 31 L HN 0.309 nan 8.230 nan 0.000 0.460 32 R N 0.058 120.562 120.500 0.006 0.000 2.093 32 R HA -0.130 4.215 4.340 0.007 0.000 0.224 32 R C 2.117 178.418 176.300 0.003 0.000 1.101 32 R CA 0.727 56.829 56.100 0.003 0.000 0.979 32 R CB -0.106 30.197 30.300 0.006 0.000 0.877 32 R HN -0.007 nan 8.270 nan 0.000 0.441 33 K N 1.261 121.664 120.400 0.005 0.000 2.211 33 K HA -0.083 4.241 4.320 0.007 0.000 0.204 33 K C 1.589 178.192 176.600 0.004 0.000 1.047 33 K CA 1.461 57.751 56.287 0.005 0.000 0.935 33 K CB -0.202 32.302 32.500 0.007 0.000 0.728 33 K HN 0.168 nan 8.250 nan 0.000 0.452 34 A N -0.942 121.880 122.820 0.004 0.000 2.206 34 A HA 0.245 4.569 4.320 0.007 0.000 0.211 34 A C 1.431 179.017 177.584 0.003 0.000 1.158 34 A CA 0.944 52.984 52.037 0.005 0.000 0.761 34 A CB -0.490 18.513 19.000 0.005 0.000 0.801 34 A HN 0.486 nan 8.150 nan 0.000 0.473 35 G N -1.478 107.323 108.800 0.001 0.000 2.157 35 G HA2 -0.254 3.710 3.960 0.007 0.000 0.239 35 G HA3 -0.254 3.710 3.960 0.007 0.000 0.239 35 G C 0.788 175.686 174.900 -0.003 0.000 0.982 35 G CA 0.643 45.742 45.100 -0.001 0.000 0.650 35 G HN 0.940 nan 8.290 nan 0.000 0.527 36 L N 0.998 122.219 121.223 -0.005 0.000 1.978 36 L HA -0.088 4.257 4.340 0.007 0.000 0.218 36 L C 2.860 179.720 176.870 -0.016 0.000 1.075 36 L CA 3.173 58.007 54.840 -0.009 0.000 0.767 36 L CB -0.866 41.187 42.059 -0.009 0.000 0.890 36 L HN 0.346 nan 8.230 nan 0.000 0.434 37 V N -0.135 119.768 119.914 -0.018 0.000 2.250 37 V HA -0.362 3.762 4.120 0.007 0.000 0.250 37 V C 2.646 178.725 176.094 -0.026 0.000 1.060 37 V CA 2.208 64.492 62.300 -0.028 0.000 1.030 37 V CB -0.893 30.917 31.823 -0.021 0.000 0.643 37 V HN 0.506 nan 8.190 nan 0.000 0.445 38 E N 0.130 120.321 120.200 -0.015 0.000 2.085 38 E HA -0.214 4.141 4.350 0.007 0.000 0.194 38 E C 2.202 178.797 176.600 -0.008 0.000 0.994 38 E CA 1.345 57.739 56.400 -0.010 0.000 0.801 38 E CB -0.353 29.344 29.700 -0.005 0.000 0.743 38 E HN 0.568 nan 8.360 nan 0.000 0.453 39 K N -0.050 120.345 120.400 -0.007 0.000 2.211 39 K HA -0.037 4.287 4.320 0.007 0.000 0.203 39 K C 2.042 178.639 176.600 -0.005 0.000 1.050 39 K CA 0.657 56.943 56.287 -0.003 0.000 0.945 39 K CB -0.071 32.429 32.500 -0.001 0.000 0.732 39 K HN 0.100 nan 8.250 nan 0.000 0.451 40 L N 0.865 122.075 121.223 -0.022 0.000 2.109 40 L HA -0.159 4.185 4.340 0.007 0.000 0.207 40 L C 2.005 178.858 176.870 -0.028 0.000 1.086 40 L CA 1.235 56.048 54.840 -0.045 0.000 0.760 40 L CB -0.154 41.839 42.059 -0.109 0.000 0.910 40 L HN 0.093 nan 8.230 nan 0.000 0.437 41 K N -0.003 120.384 120.400 -0.022 0.000 2.281 41 K HA -0.187 4.137 4.320 0.007 0.000 0.203 41 K C 1.600 178.208 176.600 0.014 0.000 1.046 41 K CA 1.037 57.321 56.287 -0.005 0.000 0.938 41 K CB -0.029 32.466 32.500 -0.008 0.000 0.737 41 K HN 0.397 nan 8.250 nan 0.000 0.458 42 E N 0.564 120.774 120.200 0.016 0.000 2.482 42 E HA -0.059 4.295 4.350 0.007 0.000 0.196 42 E C 0.673 177.297 176.600 0.039 0.000 1.047 42 E CA 0.509 56.924 56.400 0.025 0.000 0.869 42 E CB 0.158 29.871 29.700 0.021 0.000 0.836 42 E HN 0.358 nan 8.360 nan 0.000 0.520 43 T N -1.336 113.253 114.554 0.058 0.000 2.849 43 T HA 0.071 4.426 4.350 0.007 0.000 0.276 43 T C 1.051 175.818 174.700 0.111 0.000 0.971 43 T CA -0.747 61.414 62.100 0.103 0.000 0.949 43 T CB 1.280 70.251 68.868 0.172 0.000 1.093 43 T HN 0.104 nan 8.240 nan 0.000 0.545 44 E N -0.711 119.558 120.200 0.115 0.000 2.526 44 E HA -0.018 4.336 4.350 0.007 0.000 0.198 44 E C -0.686 175.848 176.600 -0.109 0.000 1.091 44 E CA 0.090 56.483 56.400 -0.011 0.000 0.880 44 E CB -0.375 29.283 29.700 -0.071 0.000 0.873 44 E HN 0.662 nan 8.360 nan 0.000 0.527 45 Y N 0.872 121.168 120.300 -0.007 0.000 2.432 45 Y HA 0.299 4.854 4.550 0.009 0.000 0.322 45 Y C 0.694 176.556 175.900 -0.063 0.000 1.246 45 Y CA -1.085 56.989 58.100 -0.042 0.000 1.268 45 Y CB 0.914 39.305 38.460 -0.115 0.000 1.276 45 Y HN -0.102 nan 8.280 nan 0.000 0.499 46 N N 0.608 119.369 118.700 0.101 0.000 2.421 46 N HA 0.429 5.173 4.740 0.007 0.000 0.285 46 N C -1.635 173.880 175.510 0.008 0.000 1.027 46 N CA -0.153 52.917 53.050 0.034 0.000 0.918 46 N CB 1.687 40.185 38.487 0.020 0.000 1.152 46 N HN 0.251 nan 8.380 nan 0.000 0.485 47 V N 2.870 122.772 119.914 -0.020 0.000 2.495 47 V HA 0.495 4.619 4.120 0.007 0.000 0.298 47 V C 0.192 176.265 176.094 -0.035 0.000 1.031 47 V CA -0.800 61.467 62.300 -0.055 0.000 0.871 47 V CB 2.048 33.823 31.823 -0.080 0.000 0.988 47 V HN 0.542 nan 8.190 nan 0.000 0.432 48 R N 2.318 122.799 120.500 -0.032 0.000 2.513 48 R HA 0.391 4.736 4.340 0.007 0.000 0.301 48 R C -1.582 174.717 176.300 -0.002 0.000 0.968 48 R CA -0.581 55.511 56.100 -0.013 0.000 0.872 48 R CB 1.679 31.979 30.300 0.001 0.000 1.177 48 R HN 0.804 nan 8.270 nan 0.000 0.444 49 D N 2.384 122.783 120.400 -0.002 0.000 2.396 49 D HA 0.027 4.671 4.640 0.007 0.000 0.225 49 D C 0.596 176.918 176.300 0.038 0.000 1.121 49 D CA -0.050 53.959 54.000 0.015 0.000 0.853 49 D CB 0.743 41.542 40.800 -0.002 0.000 1.043 49 D HN 0.596 nan 8.370 nan 0.000 0.500 50 H N 3.825 122.879 119.070 -0.027 0.000 2.559 50 H HA 0.112 4.673 4.556 0.009 0.000 0.273 50 H C 0.901 176.209 175.328 -0.032 0.000 1.000 50 H CA 1.258 57.289 56.048 -0.028 0.000 1.195 50 H CB 0.058 29.806 29.762 -0.024 0.000 1.368 50 H HN 0.689 nan 8.280 nan 0.000 0.592 51 G N 0.815 109.672 108.800 0.095 0.000 2.725 51 G HA2 -0.228 3.736 3.960 0.007 0.000 0.220 51 G HA3 -0.228 3.736 3.960 0.007 0.000 0.220 51 G C -1.223 173.728 174.900 0.085 0.000 1.357 51 G CA -0.113 45.019 45.100 0.053 0.000 0.866 51 G HN 0.406 nan 8.290 nan 0.000 0.548 52 D N 0.575 120.994 120.400 0.030 0.000 2.193 52 D HA 0.538 5.182 4.640 0.007 0.000 0.244 52 D C 1.043 177.292 176.300 -0.085 0.000 1.064 52 D CA -0.299 53.700 54.000 -0.001 0.000 0.845 52 D CB 1.228 42.026 40.800 -0.002 0.000 1.148 52 D HN 0.540 nan 8.370 nan 0.000 0.464 53 L N 1.034 122.142 121.223 -0.191 0.000 2.461 53 L HA 0.352 4.696 4.340 0.007 0.000 0.272 53 L C 0.710 177.174 176.870 -0.676 0.000 1.197 53 L CA -0.449 54.130 54.840 -0.435 0.000 0.836 53 L CB 0.367 42.055 42.059 -0.619 0.000 1.105 53 L HN 0.316 nan 8.230 nan 0.000 0.477 54 A N 3.121 125.610 122.820 -0.551 0.000 2.258 54 A HA 0.649 4.973 4.320 0.007 0.000 0.316 54 A C -0.891 176.417 177.584 -0.460 0.000 1.279 54 A CA -0.413 51.386 52.037 -0.395 0.000 0.876 54 A CB 0.064 18.961 19.000 -0.171 0.000 1.170 54 A HN 0.436 nan 8.150 nan 0.000 0.520 55 F N 2.666 122.646 119.950 0.050 0.000 2.405 55 F HA 0.384 4.922 4.527 0.019 0.000 0.355 55 F C 0.751 176.583 175.800 0.053 0.000 1.121 55 F CA -0.811 57.213 58.000 0.040 0.000 1.112 55 F CB 1.473 40.534 39.000 0.102 0.000 1.126 55 F HN 0.444 nan 8.300 nan 0.000 0.481 56 V N 0.474 120.495 119.914 0.179 0.000 2.479 56 V HA 0.190 4.314 4.120 0.007 0.000 0.281 56 V C 0.135 176.310 176.094 0.135 0.000 1.031 56 V CA -0.636 61.731 62.300 0.113 0.000 1.038 56 V CB 0.625 32.480 31.823 0.055 0.000 0.981 56 V HN 0.606 nan 8.190 nan 0.000 0.478 57 D N 3.940 124.415 120.400 0.125 0.000 2.317 57 D HA 0.227 4.871 4.640 0.007 0.000 0.252 57 D C -0.171 176.180 176.300 0.085 0.000 1.174 57 D CA -0.016 54.057 54.000 0.122 0.000 0.866 57 D CB 1.828 42.692 40.800 0.107 0.000 1.127 57 D HN 0.556 nan 8.370 nan 0.000 0.467 58 V N 7.443 127.407 119.914 0.083 0.000 2.397 58 V HA 0.106 4.231 4.120 0.007 0.000 0.262 58 V C -1.530 174.600 176.094 0.060 0.000 1.047 58 V CA -1.096 61.241 62.300 0.062 0.000 1.003 58 V CB 0.473 32.331 31.823 0.057 0.000 1.037 58 V HN 0.454 nan 8.190 nan 0.000 0.480 59 P HA 0.072 nan 4.420 nan 0.000 0.269 59 P C 0.203 177.531 177.300 0.047 0.000 1.209 59 P CA -0.083 63.044 63.100 0.046 0.000 0.776 59 P CB 0.350 32.073 31.700 0.038 0.000 0.876 60 N N 0.333 119.061 118.700 0.047 0.000 2.738 60 N HA -0.179 4.565 4.740 0.007 0.000 0.249 60 N C -0.568 174.978 175.510 0.060 0.000 1.047 60 N CA 0.671 53.750 53.050 0.049 0.000 0.707 60 N CB -1.712 36.802 38.487 0.044 0.000 0.937 60 N HN 0.441 nan 8.380 nan 0.000 0.545 61 D N 0.223 120.664 120.400 0.067 0.000 2.508 61 D HA 0.159 4.803 4.640 0.007 0.000 0.224 61 D C -0.467 175.887 176.300 0.092 0.000 1.171 61 D CA 0.129 54.179 54.000 0.084 0.000 1.006 61 D CB -0.183 40.671 40.800 0.089 0.000 1.073 61 D HN 0.240 nan 8.370 nan 0.000 0.513 62 S N 2.975 118.732 115.700 0.095 0.000 2.572 62 S HA 0.228 4.702 4.470 0.007 0.000 0.279 62 S C -2.214 172.465 174.600 0.131 0.000 1.341 62 S CA -0.921 57.337 58.200 0.097 0.000 1.043 62 S CB 0.874 64.129 63.200 0.092 0.000 0.887 62 S HN 0.380 nan 8.310 nan 0.000 0.516 63 P HA 0.162 nan 4.420 nan 0.000 0.276 63 P C -0.734 176.672 177.300 0.178 0.000 1.243 63 P CA -0.337 62.847 63.100 0.140 0.000 0.768 63 P CB 0.155 31.906 31.700 0.086 0.000 0.856 64 F N 5.135 125.136 119.950 0.085 0.000 2.541 64 F HA 0.092 4.616 4.527 -0.004 0.000 0.347 64 F C 1.301 177.141 175.800 0.066 0.000 1.242 64 F CA 0.604 58.655 58.000 0.085 0.000 1.123 64 F CB -0.675 38.396 39.000 0.119 0.000 1.354 64 F HN 0.531 nan 8.300 nan 0.000 0.621 65 Q N 2.323 121.940 119.800 -0.306 0.000 1.802 65 Q HA -0.374 3.970 4.340 0.007 0.000 0.335 65 Q C 1.212 177.157 176.000 -0.091 0.000 0.998 65 Q CA 2.260 57.898 55.803 -0.274 0.000 0.959 65 Q CB -1.488 26.993 28.738 -0.430 0.000 2.323 65 Q HN 0.689 nan 8.270 nan 0.000 0.689 66 I N 0.556 121.096 120.570 -0.050 0.000 2.927 66 I HA 0.016 4.190 4.170 0.007 0.000 0.268 66 I C 0.472 176.622 176.117 0.055 0.000 1.153 66 I CA 0.226 61.527 61.300 0.002 0.000 1.459 66 I CB 0.705 38.702 38.000 -0.005 0.000 1.149 66 I HN 0.118 nan 8.210 nan 0.000 0.443 67 V N 3.670 123.651 119.914 0.113 0.000 2.584 67 V HA -0.121 4.003 4.120 0.007 0.000 0.303 67 V C 0.332 176.523 176.094 0.163 0.000 1.035 67 V CA 0.622 63.021 62.300 0.165 0.000 1.172 67 V CB -0.523 31.466 31.823 0.277 0.000 0.896 67 V HN 0.232 nan 8.190 nan 0.000 0.486 68 K N 3.943 124.419 120.400 0.127 0.000 2.087 68 K HA 0.338 4.662 4.320 0.007 0.000 0.255 68 K C 0.605 177.291 176.600 0.143 0.000 0.988 68 K CA -0.805 55.551 56.287 0.114 0.000 0.915 68 K CB 0.413 32.957 32.500 0.073 0.000 1.043 68 K HN 0.680 nan 8.250 nan 0.000 0.457 69 N N 1.563 120.342 118.700 0.133 0.000 2.702 69 N HA -0.158 4.586 4.740 0.007 0.000 0.261 69 N C -1.893 173.742 175.510 0.209 0.000 0.965 69 N CA 0.348 53.488 53.050 0.150 0.000 0.795 69 N CB -0.818 37.743 38.487 0.123 0.000 0.909 69 N HN 0.536 nan 8.380 nan 0.000 0.546 70 P HA -0.163 nan 4.420 nan 0.000 0.215 70 P C 1.317 178.761 177.300 0.241 0.000 1.157 70 P CA 1.234 64.545 63.100 0.353 0.000 0.863 70 P CB 0.180 32.079 31.700 0.333 0.000 0.787 71 R N -0.021 120.558 120.500 0.133 0.000 2.066 71 R HA -0.024 4.320 4.340 0.007 0.000 0.232 71 R C 2.771 179.070 176.300 -0.001 0.000 1.131 71 R CA 1.638 57.756 56.100 0.029 0.000 0.955 71 R CB -0.965 29.367 30.300 0.053 0.000 0.851 71 R HN 0.172 nan 8.270 nan 0.000 0.432 72 S N 0.409 116.159 115.700 0.083 0.000 2.359 72 S HA -0.124 4.350 4.470 0.007 0.000 0.224 72 S C 2.128 176.772 174.600 0.074 0.000 1.035 72 S CA 1.411 59.685 58.200 0.124 0.000 1.018 72 S CB -0.197 63.136 63.200 0.221 0.000 0.876 72 S HN 0.076 nan 8.310 nan 0.000 0.448 73 V N 1.500 121.503 119.914 0.148 0.000 2.295 73 V HA -0.130 3.994 4.120 0.007 0.000 0.246 73 V C 2.637 178.571 176.094 -0.267 0.000 1.049 73 V CA 1.962 64.303 62.300 0.068 0.000 1.024 73 V CB -1.478 30.559 31.823 0.357 0.000 0.648 73 V HN 0.591 nan 8.190 nan 0.000 0.447 74 G N -0.453 107.980 108.800 -0.613 0.000 2.432 74 G HA2 -0.268 3.697 3.960 0.007 0.000 0.219 74 G HA3 -0.268 3.697 3.960 0.007 0.000 0.219 74 G C 1.629 176.332 174.900 -0.328 0.000 1.135 74 G CA 0.926 45.403 45.100 -1.038 0.000 0.767 74 G HN 0.383 nan 8.290 nan 0.000 0.550 75 K N 1.423 121.651 120.400 -0.285 0.000 2.031 75 K HA 0.217 4.542 4.320 0.007 0.000 0.205 75 K C 2.670 179.104 176.600 -0.277 0.000 1.049 75 K CA 1.284 57.432 56.287 -0.231 0.000 0.939 75 K CB -0.910 31.515 32.500 -0.124 0.000 0.717 75 K HN 0.131 nan 8.250 nan 0.000 0.438 76 A N 1.063 123.638 122.820 -0.407 0.000 2.067 76 A HA -0.099 4.225 4.320 0.007 0.000 0.219 76 A C 1.886 179.193 177.584 -0.462 0.000 1.158 76 A CA 1.453 53.151 52.037 -0.564 0.000 0.661 76 A CB -0.436 17.550 19.000 -1.690 0.000 0.801 76 A HN 0.351 nan 8.150 nan 0.000 0.452 77 N N -0.530 117.944 118.700 -0.375 0.000 2.290 77 N HA -0.101 4.643 4.740 0.007 0.000 0.179 77 N C 1.742 177.065 175.510 -0.311 0.000 1.016 77 N CA 1.232 54.198 53.050 -0.139 0.000 0.871 77 N CB -0.142 38.456 38.487 0.185 0.000 0.987 77 N HN 0.762 nan 8.380 nan 0.000 0.431 78 E N 1.211 120.974 120.200 -0.728 0.000 2.051 78 E HA -0.227 4.127 4.350 0.007 0.000 0.192 78 E C 1.921 178.090 176.600 -0.719 0.000 0.991 78 E CA 1.097 56.582 56.400 -1.525 0.000 0.799 78 E CB 0.025 28.829 29.700 -1.492 0.000 0.748 78 E HN 0.323 nan 8.360 nan 0.000 0.449 79 Q N 0.138 119.701 119.800 -0.396 0.000 2.084 79 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 79 Q C 2.280 178.212 176.000 -0.115 0.000 0.978 79 Q CA 1.415 57.103 55.803 -0.192 0.000 0.844 79 Q CB -0.117 28.588 28.738 -0.055 0.000 0.898 79 Q HN 0.360 nan 8.270 nan 0.000 0.426 80 L N 0.572 121.756 121.223 -0.065 0.000 2.027 80 L HA 0.006 4.350 4.340 0.007 0.000 0.206 80 L C 2.258 179.107 176.870 -0.035 0.000 1.074 80 L CA 2.152 56.992 54.840 -0.000 0.000 0.745 80 L CB -0.961 41.128 42.059 0.050 0.000 0.898 80 L HN 0.250 nan 8.230 nan 0.000 0.433 81 A N -0.303 122.474 122.820 -0.072 0.000 1.940 81 A HA -0.154 4.170 4.320 0.007 0.000 0.219 81 A C 2.447 180.007 177.584 -0.040 0.000 1.176 81 A CA 1.965 53.995 52.037 -0.011 0.000 0.631 81 A CB -1.176 17.832 19.000 0.014 0.000 0.814 81 A HN 0.614 nan 8.150 nan 0.000 0.446 82 A N -0.421 122.329 122.820 -0.116 0.000 1.845 82 A HA -0.034 4.290 4.320 0.007 0.000 0.215 82 A C 2.221 179.773 177.584 -0.053 0.000 1.195 82 A CA 1.929 53.915 52.037 -0.086 0.000 0.616 82 A CB -1.170 17.759 19.000 -0.117 0.000 0.832 82 A HN 0.497 nan 8.150 nan 0.000 0.443 83 V N -0.179 119.691 119.914 -0.073 0.000 2.324 83 V HA -0.268 3.856 4.120 0.007 0.000 0.250 83 V C 2.550 178.594 176.094 -0.084 0.000 1.060 83 V CA 2.126 64.364 62.300 -0.103 0.000 1.042 83 V CB -1.037 30.662 31.823 -0.206 0.000 0.650 83 V HN 0.368 nan 8.190 nan 0.000 0.450 84 V N 0.255 120.142 119.914 -0.045 0.000 2.307 84 V HA -0.223 3.901 4.120 0.007 0.000 0.245 84 V C 2.759 178.871 176.094 0.031 0.000 1.045 84 V CA 1.913 64.211 62.300 -0.003 0.000 1.024 84 V CB -1.227 30.625 31.823 0.048 0.000 0.651 84 V HN 0.552 nan 8.190 nan 0.000 0.449 85 A N -0.094 122.753 122.820 0.044 0.000 1.917 85 A HA -0.314 4.010 4.320 0.007 0.000 0.219 85 A C 2.167 179.774 177.584 0.038 0.000 1.182 85 A CA 2.348 54.420 52.037 0.058 0.000 0.633 85 A CB -0.576 18.452 19.000 0.047 0.000 0.819 85 A HN 0.566 nan 8.150 nan 0.000 0.448 86 E N -0.194 120.016 120.200 0.018 0.000 2.023 86 E HA -0.179 4.175 4.350 0.007 0.000 0.196 86 E C 2.291 178.908 176.600 0.029 0.000 1.003 86 E CA 2.565 58.976 56.400 0.019 0.000 0.809 86 E CB -0.561 29.148 29.700 0.015 0.000 0.755 86 E HN 0.709 nan 8.360 nan 0.000 0.449 87 T N -1.554 113.014 114.554 0.023 0.000 2.867 87 T HA -0.119 4.236 4.350 0.007 0.000 0.268 87 T C 1.780 176.510 174.700 0.049 0.000 1.057 87 T CA 0.939 63.058 62.100 0.033 0.000 1.136 87 T CB -0.173 68.705 68.868 0.016 0.000 0.874 87 T HN 0.022 nan 8.240 nan 0.000 0.466 88 Q N 1.116 120.952 119.800 0.060 0.000 2.119 88 Q HA 0.002 4.346 4.340 0.007 0.000 0.201 88 Q C 2.289 178.349 176.000 0.101 0.000 0.972 88 Q CA 1.448 57.319 55.803 0.115 0.000 0.847 88 Q CB -0.330 28.511 28.738 0.171 0.000 0.903 88 Q HN 0.652 nan 8.270 nan 0.000 0.433 89 K N 0.760 121.192 120.400 0.052 0.000 2.063 89 K HA -0.104 4.221 4.320 0.007 0.000 0.208 89 K C 1.341 177.963 176.600 0.036 0.000 1.048 89 K CA 1.182 57.483 56.287 0.023 0.000 0.928 89 K CB 0.091 32.601 32.500 0.016 0.000 0.713 89 K HN 0.100 nan 8.250 nan 0.000 0.442 90 N N 0.105 118.832 118.700 0.045 0.000 2.571 90 N HA -0.024 4.720 4.740 0.007 0.000 0.189 90 N C 0.471 176.017 175.510 0.059 0.000 1.154 90 N CA 1.186 54.263 53.050 0.045 0.000 0.907 90 N CB 0.446 38.957 38.487 0.040 0.000 0.977 90 N HN 0.479 nan 8.380 nan 0.000 0.449 91 G N 0.969 109.820 108.800 0.085 0.000 2.176 91 G HA2 -0.283 3.681 3.960 0.007 0.000 0.252 91 G HA3 -0.283 3.681 3.960 0.007 0.000 0.252 91 G C 0.292 175.253 174.900 0.102 0.000 1.024 91 G CA 0.893 46.060 45.100 0.111 0.000 0.755 91 G HN 0.537 nan 8.290 nan 0.000 0.507 92 T N -1.918 112.690 114.554 0.090 0.000 2.952 92 T HA 0.755 5.109 4.350 0.007 0.000 0.286 92 T C 0.373 175.114 174.700 0.068 0.000 1.024 92 T CA -1.066 61.078 62.100 0.073 0.000 1.029 92 T CB 2.091 70.988 68.868 0.048 0.000 1.094 92 T HN 0.483 nan 8.240 nan 0.000 0.515 93 I N 3.066 123.672 120.570 0.059 0.000 2.325 93 I HA 0.263 4.437 4.170 0.007 0.000 0.291 93 I C 0.711 176.832 176.117 0.007 0.000 1.019 93 I CA -0.656 60.673 61.300 0.049 0.000 1.302 93 I CB 1.385 39.460 38.000 0.125 0.000 1.401 93 I HN 0.829 nan 8.210 nan 0.000 0.485 94 S N 5.973 121.654 115.700 -0.032 0.000 2.537 94 S HA 0.595 5.069 4.470 0.007 0.000 0.275 94 S C -0.434 174.165 174.600 -0.003 0.000 1.272 94 S CA -0.736 57.445 58.200 -0.032 0.000 1.050 94 S CB 1.760 64.927 63.200 -0.055 0.000 0.961 94 S HN 0.337 nan 8.310 nan 0.000 0.496 95 V N 3.703 123.623 119.914 0.011 0.000 2.419 95 V HA 0.305 4.429 4.120 0.007 0.000 0.287 95 V C -0.459 175.648 176.094 0.022 0.000 1.017 95 V CA -0.711 61.610 62.300 0.036 0.000 0.844 95 V CB 1.436 33.299 31.823 0.066 0.000 1.011 95 V HN 0.859 nan 8.190 nan 0.000 0.429 96 V N 6.563 126.495 119.914 0.030 0.000 2.465 96 V HA 0.440 4.564 4.120 0.007 0.000 0.279 96 V C 0.000 176.120 176.094 0.043 0.000 1.045 96 V CA -0.384 61.945 62.300 0.047 0.000 0.938 96 V CB 1.598 33.470 31.823 0.082 0.000 0.986 96 V HN 0.611 nan 8.190 nan 0.000 0.467 97 L N 5.050 126.303 121.223 0.049 0.000 2.280 97 L HA 0.710 5.054 4.340 0.007 0.000 0.287 97 L C 0.665 177.577 176.870 0.071 0.000 1.023 97 L CA -0.212 54.652 54.840 0.041 0.000 0.819 97 L CB 1.368 43.447 42.059 0.034 0.000 1.212 97 L HN 0.748 nan 8.230 nan 0.000 0.420 98 G N 1.343 110.182 108.800 0.065 0.000 2.441 98 G HA2 0.564 4.528 3.960 0.007 0.000 0.334 98 G HA3 0.564 4.528 3.960 0.007 0.000 0.334 98 G C 0.381 175.330 174.900 0.081 0.000 1.161 98 G CA -0.131 45.027 45.100 0.097 0.000 0.935 98 G HN 0.764 nan 8.290 nan 0.000 0.488 99 G N 0.358 109.223 108.800 0.108 0.000 2.517 99 G HA2 -0.051 3.913 3.960 0.007 0.000 1.025 99 G HA3 -0.051 3.913 3.960 0.007 0.000 1.025 99 G C 0.392 175.347 174.900 0.092 0.000 1.404 99 G CA 0.825 45.989 45.100 0.106 0.000 0.914 99 G HN 1.153 nan 8.290 nan 0.000 0.540 100 D N -3.183 117.281 120.400 0.107 0.000 2.360 100 D HA 0.113 4.757 4.640 0.007 0.000 0.242 100 D C 1.079 177.500 176.300 0.201 0.000 1.184 100 D CA -0.011 54.063 54.000 0.123 0.000 0.930 100 D CB 0.308 41.170 40.800 0.103 0.000 1.161 100 D HN 0.535 nan 8.370 nan 0.000 0.447 101 H N -0.981 118.158 119.070 0.115 0.000 2.567 101 H HA -0.071 4.499 4.556 0.023 0.000 0.276 101 H C 1.548 176.988 175.328 0.186 0.000 1.016 101 H CA 0.440 56.570 56.048 0.137 0.000 1.186 101 H CB 0.370 30.233 29.762 0.168 0.000 1.351 101 H HN 0.516 nan 8.280 nan 0.000 0.605 102 S N -0.210 115.657 115.700 0.279 0.000 2.453 102 S HA -0.115 4.359 4.470 0.007 0.000 0.231 102 S C 1.825 176.533 174.600 0.179 0.000 1.005 102 S CA 0.434 58.753 58.200 0.198 0.000 0.949 102 S CB -0.036 63.279 63.200 0.192 0.000 0.774 102 S HN 0.295 nan 8.310 nan 0.000 0.510 103 M N 1.587 121.301 119.600 0.190 0.000 2.700 103 M HA 0.262 4.746 4.480 0.007 0.000 0.249 103 M C 2.077 178.489 176.300 0.186 0.000 1.082 103 M CA 0.484 55.859 55.300 0.126 0.000 1.077 103 M CB -1.773 30.890 32.600 0.104 0.000 1.477 103 M HN 0.588 nan 8.290 nan 0.000 0.529 104 A N 0.310 123.278 122.820 0.247 0.000 2.016 104 A HA -0.008 4.316 4.320 0.007 0.000 0.217 104 A C 2.201 179.927 177.584 0.237 0.000 1.162 104 A CA 0.573 52.777 52.037 0.278 0.000 0.662 104 A CB -0.394 18.795 19.000 0.314 0.000 0.812 104 A HN 0.420 nan 8.150 nan 0.000 0.450 105 I N -0.117 120.575 120.570 0.204 0.000 2.076 105 I HA -0.265 3.909 4.170 0.007 0.000 0.237 105 I C 2.776 179.044 176.117 0.252 0.000 1.059 105 I CA 1.508 62.919 61.300 0.184 0.000 1.317 105 I CB -0.870 37.218 38.000 0.147 0.000 1.037 105 I HN 0.385 nan 8.210 nan 0.000 0.398 106 G N -0.437 108.531 108.800 0.281 0.000 2.421 106 G HA2 -0.306 3.658 3.960 0.007 0.000 0.216 106 G HA3 -0.306 3.658 3.960 0.007 0.000 0.216 106 G C 1.779 176.806 174.900 0.211 0.000 1.171 106 G CA 1.092 46.369 45.100 0.295 0.000 0.775 106 G HN 0.389 nan 8.290 nan 0.000 0.543 107 S N 0.255 116.068 115.700 0.187 0.000 2.359 107 S HA -0.120 4.355 4.470 0.007 0.000 0.223 107 S C 2.415 177.126 174.600 0.186 0.000 1.039 107 S CA 1.461 59.783 58.200 0.203 0.000 1.042 107 S CB -0.307 63.051 63.200 0.263 0.000 0.915 107 S HN 0.367 nan 8.310 nan 0.000 0.439 108 I N 0.648 121.269 120.570 0.085 0.000 2.353 108 I HA -0.102 4.072 4.170 0.007 0.000 0.248 108 I C 2.613 178.773 176.117 0.072 0.000 1.119 108 I CA 0.835 62.082 61.300 -0.088 0.000 1.417 108 I CB -0.596 37.313 38.000 -0.152 0.000 1.078 108 I HN 0.278 nan 8.210 nan 0.000 0.421 109 S N 1.139 116.927 115.700 0.147 0.000 2.365 109 S HA -0.187 4.287 4.470 0.007 0.000 0.221 109 S C 2.181 176.899 174.600 0.196 0.000 1.037 109 S CA 1.753 60.069 58.200 0.192 0.000 1.060 109 S CB -0.968 62.435 63.200 0.338 0.000 0.974 109 S HN 0.629 nan 8.310 nan 0.000 0.427 110 G N 0.367 109.289 108.800 0.204 0.000 2.469 110 G HA2 -0.308 3.657 3.960 0.007 0.000 0.219 110 G HA3 -0.308 3.657 3.960 0.007 0.000 0.219 110 G C 1.166 176.192 174.900 0.209 0.000 1.150 110 G CA 1.394 46.594 45.100 0.167 0.000 0.763 110 G HN 0.706 nan 8.290 nan 0.000 0.561 111 H N 0.539 119.677 119.070 0.114 0.000 2.321 111 H HA 0.019 4.578 4.556 0.005 0.000 0.300 111 H C 2.847 178.261 175.328 0.143 0.000 1.087 111 H CA 0.944 57.084 56.048 0.152 0.000 1.319 111 H CB 0.066 29.934 29.762 0.175 0.000 1.379 111 H HN 0.357 nan 8.280 nan 0.000 0.501 112 A N 1.124 124.030 122.820 0.144 0.000 1.972 112 A HA -0.177 4.147 4.320 0.007 0.000 0.219 112 A C 2.387 180.010 177.584 0.064 0.000 1.169 112 A CA 1.313 53.375 52.037 0.042 0.000 0.635 112 A CB -0.476 18.538 19.000 0.023 0.000 0.810 112 A HN 0.451 nan 8.150 nan 0.000 0.446 113 R N -0.813 119.741 120.500 0.091 0.000 2.103 113 R HA -0.130 4.214 4.340 0.007 0.000 0.242 113 R C 1.908 178.221 176.300 0.022 0.000 1.142 113 R CA 1.763 57.900 56.100 0.063 0.000 0.960 113 R CB -0.420 29.925 30.300 0.076 0.000 0.858 113 R HN 0.434 nan 8.270 nan 0.000 0.439 114 V N -1.042 118.885 119.914 0.022 0.000 2.599 114 V HA -0.084 4.040 4.120 0.007 0.000 0.245 114 V C 0.155 176.065 176.094 -0.306 0.000 1.046 114 V CA 1.187 63.411 62.300 -0.126 0.000 1.065 114 V CB -0.248 31.502 31.823 -0.121 0.000 0.703 114 V HN 0.310 nan 8.190 nan 0.000 0.464 115 H N 0.588 119.697 119.070 0.067 0.000 2.423 115 H HA 0.256 4.815 4.556 0.006 0.000 0.237 115 H C -1.764 173.534 175.328 -0.050 0.000 1.391 115 H CA -1.554 54.498 56.048 0.007 0.000 1.453 115 H CB 1.025 30.786 29.762 -0.002 0.000 1.484 115 H HN 0.130 nan 8.280 nan 0.000 0.505 116 P HA -0.187 nan 4.420 nan 0.000 0.221 116 P C 0.538 177.846 177.300 0.013 0.000 1.145 116 P CA 1.208 64.320 63.100 0.020 0.000 0.795 116 P CB 0.494 32.202 31.700 0.014 0.000 0.775 117 D N -0.178 120.240 120.400 0.030 0.000 2.336 117 D HA 0.039 4.683 4.640 0.007 0.000 0.228 117 D C 0.878 177.178 176.300 -0.000 0.000 1.120 117 D CA -0.340 53.669 54.000 0.015 0.000 0.839 117 D CB -0.847 39.968 40.800 0.025 0.000 0.932 117 D HN 0.135 nan 8.370 nan 0.000 0.509 118 L N 0.641 121.847 121.223 -0.028 0.000 2.452 118 L HA 0.348 4.692 4.340 0.007 0.000 0.267 118 L C 0.216 177.076 176.870 -0.016 0.000 1.188 118 L CA -1.715 53.089 54.840 -0.061 0.000 0.821 118 L CB 0.153 42.080 42.059 -0.220 0.000 1.102 118 L HN 0.179 nan 8.230 nan 0.000 0.470 119 C N 0.548 119.865 119.300 0.028 0.000 2.454 119 C HA 0.934 5.398 4.460 0.007 0.000 0.336 119 C C 0.044 175.110 174.990 0.127 0.000 1.189 119 C CA -0.953 58.108 59.018 0.072 0.000 1.877 119 C CB 0.909 28.705 27.740 0.093 0.000 2.348 119 C HN 0.770 nan 8.230 nan 0.000 0.508 120 V N 2.878 122.876 119.914 0.139 0.000 2.448 120 V HA 0.441 4.565 4.120 0.007 0.000 0.295 120 V C -0.100 176.109 176.094 0.191 0.000 1.025 120 V CA -0.310 62.115 62.300 0.208 0.000 0.859 120 V CB 1.467 33.415 31.823 0.207 0.000 0.988 120 V HN 0.825 nan 8.190 nan 0.000 0.431 121 I N 4.559 125.256 120.570 0.211 0.000 2.307 121 I HA 0.241 4.416 4.170 0.007 0.000 0.287 121 I C -0.543 175.687 176.117 0.187 0.000 1.054 121 I CA -0.155 61.240 61.300 0.157 0.000 1.218 121 I CB 0.784 38.850 38.000 0.110 0.000 1.398 121 I HN 0.655 nan 8.210 nan 0.000 0.475 122 W N 8.155 129.421 121.300 -0.056 0.000 2.311 122 W HA 0.394 5.047 4.660 -0.012 0.000 0.317 122 W C -1.189 175.330 176.519 -0.001 0.000 1.065 122 W CA -0.468 56.862 57.345 -0.025 0.000 1.364 122 W CB 1.425 30.775 29.460 -0.183 0.000 1.233 122 W HN 0.104 nan 8.180 nan 0.000 0.409 123 V N 7.272 127.093 119.914 -0.155 0.000 2.353 123 V HA 0.218 4.342 4.120 0.007 0.000 0.264 123 V C 0.034 175.976 176.094 -0.253 0.000 1.049 123 V CA 0.228 62.315 62.300 -0.354 0.000 0.896 123 V CB 0.835 32.016 31.823 -1.072 0.000 1.025 123 V HN 0.458 nan 8.190 nan 0.000 0.475 124 D N 3.270 123.699 120.400 0.047 0.000 2.692 124 D HA 0.559 5.203 4.640 0.007 0.000 0.290 124 D C 0.234 176.596 176.300 0.103 0.000 1.281 124 D CA 0.024 54.121 54.000 0.161 0.000 0.804 124 D CB 2.553 43.652 40.800 0.498 0.000 1.331 124 D HN 0.347 nan 8.370 nan 0.000 0.432 125 A N 0.202 123.011 122.820 -0.018 0.000 2.303 125 A HA 0.250 4.574 4.320 0.007 0.000 0.217 125 A C -0.015 177.346 177.584 -0.372 0.000 1.205 125 A CA 0.563 52.465 52.037 -0.224 0.000 0.875 125 A CB -0.187 18.604 19.000 -0.349 0.000 0.910 125 A HN 0.481 nan 8.150 nan 0.000 0.501 126 H N -2.094 117.067 119.070 0.152 0.000 2.731 126 H HA 0.413 4.987 4.556 0.030 0.000 0.368 126 H C 1.184 176.568 175.328 0.092 0.000 1.168 126 H CA 0.078 56.187 56.048 0.102 0.000 1.181 126 H CB 1.451 31.304 29.762 0.151 0.000 1.743 126 H HN 0.107 nan 8.280 nan 0.000 0.547 127 T N -2.266 112.280 114.554 -0.013 0.000 3.043 127 T HA -0.052 4.302 4.350 0.007 0.000 0.263 127 T C 0.228 174.880 174.700 -0.080 0.000 1.094 127 T CA 0.458 62.344 62.100 -0.357 0.000 1.127 127 T CB -0.150 68.382 68.868 -0.559 0.000 0.905 127 T HN 0.690 nan 8.240 nan 0.000 0.490 128 D N 0.262 120.702 120.400 0.067 0.000 2.737 128 D HA -0.149 4.495 4.640 0.007 0.000 0.233 128 D C 0.166 176.426 176.300 -0.067 0.000 1.155 128 D CA 0.353 54.392 54.000 0.065 0.000 0.667 128 D CB -1.513 39.433 40.800 0.244 0.000 1.060 128 D HN 0.530 nan 8.370 nan 0.000 0.427 129 I N -0.544 119.970 120.570 -0.093 0.000 3.927 129 I HA -0.004 4.170 4.170 0.007 0.000 0.332 129 I C 0.295 176.341 176.117 -0.118 0.000 1.485 129 I CA -0.276 60.954 61.300 -0.116 0.000 1.131 129 I CB 0.140 38.074 38.000 -0.111 0.000 1.092 129 I HN -0.121 nan 8.210 nan 0.000 0.410 130 N N 2.174 120.815 118.700 -0.099 0.000 2.492 130 N HA 0.055 4.799 4.740 0.007 0.000 0.260 130 N C 0.217 175.605 175.510 -0.205 0.000 1.215 130 N CA 0.453 53.437 53.050 -0.111 0.000 0.923 130 N CB 1.019 39.462 38.487 -0.073 0.000 1.092 130 N HN 0.239 nan 8.380 nan 0.000 0.448 131 T N -1.001 113.400 114.554 -0.256 0.000 2.927 131 T HA 0.359 4.713 4.350 0.007 0.000 0.281 131 T C -1.896 172.589 174.700 -0.358 0.000 0.998 131 T CA -1.802 59.992 62.100 -0.509 0.000 1.019 131 T CB 1.747 70.351 68.868 -0.440 0.000 1.061 131 T HN 0.130 nan 8.240 nan 0.000 0.518 132 P HA 0.052 nan 4.420 nan 0.000 0.226 132 P C 1.074 178.354 177.300 -0.033 0.000 1.146 132 P CA 0.812 63.838 63.100 -0.123 0.000 0.773 132 P CB -0.047 31.658 31.700 0.008 0.000 0.772 133 L N -2.126 119.066 121.223 -0.052 0.000 2.513 133 L HA 0.065 4.409 4.340 0.007 0.000 0.222 133 L C 1.961 178.810 176.870 -0.036 0.000 1.096 133 L CA 1.356 56.187 54.840 -0.015 0.000 0.857 133 L CB -0.739 41.333 42.059 0.022 0.000 1.026 133 L HN 0.092 nan 8.230 nan 0.000 0.469 134 T N -4.811 109.708 114.554 -0.059 0.000 3.014 134 T HA 0.042 4.396 4.350 0.007 0.000 0.250 134 T C 0.950 175.623 174.700 -0.045 0.000 1.060 134 T CA -0.009 62.061 62.100 -0.050 0.000 1.040 134 T CB -0.437 68.401 68.868 -0.049 0.000 0.971 134 T HN 0.172 nan 8.240 nan 0.000 0.497 135 T N 1.394 115.919 114.554 -0.048 0.000 2.940 135 T HA 0.281 4.635 4.350 0.007 0.000 0.309 135 T C 1.030 175.716 174.700 -0.023 0.000 1.056 135 T CA -0.369 61.711 62.100 -0.033 0.000 1.137 135 T CB 1.227 70.080 68.868 -0.025 0.000 0.976 135 T HN 0.092 nan 8.240 nan 0.000 0.547 136 S N 1.310 116.998 115.700 -0.019 0.000 2.478 136 S HA 0.123 4.597 4.470 0.007 0.000 0.222 136 S C 1.163 175.756 174.600 -0.010 0.000 1.008 136 S CA 0.092 58.283 58.200 -0.016 0.000 0.928 136 S CB -0.011 63.180 63.200 -0.014 0.000 0.781 136 S HN 0.971 nan 8.310 nan 0.000 0.518 137 S N -0.290 115.406 115.700 -0.008 0.000 2.566 137 S HA 0.668 5.142 4.470 0.007 0.000 0.298 137 S C 0.849 175.454 174.600 0.007 0.000 1.083 137 S CA -0.427 57.773 58.200 -0.000 0.000 0.978 137 S CB 1.598 64.797 63.200 -0.002 0.000 1.073 137 S HN 0.128 nan 8.310 nan 0.000 0.491 138 G N 0.897 109.709 108.800 0.020 0.000 2.848 138 G HA2 0.027 3.991 3.960 0.007 0.000 0.208 138 G HA3 0.027 3.991 3.960 0.007 0.000 0.208 138 G C 0.165 175.092 174.900 0.046 0.000 1.152 138 G CA -0.434 44.690 45.100 0.039 0.000 0.789 138 G HN 0.728 nan 8.290 nan 0.000 0.531 139 N N 0.931 119.649 118.700 0.031 0.000 2.315 139 N HA -0.018 4.727 4.740 0.007 0.000 0.270 139 N C 1.103 176.637 175.510 0.040 0.000 1.329 139 N CA 0.150 53.220 53.050 0.033 0.000 0.860 139 N CB 1.297 39.793 38.487 0.015 0.000 1.095 139 N HN 0.099 nan 8.380 nan 0.000 0.487 140 L N 1.034 122.291 121.223 0.057 0.000 2.552 140 L HA -0.024 4.320 4.340 0.007 0.000 0.227 140 L C 1.504 178.405 176.870 0.053 0.000 1.146 140 L CA 0.449 55.315 54.840 0.043 0.000 0.858 140 L CB -0.007 42.079 42.059 0.046 0.000 0.969 140 L HN 0.553 nan 8.230 nan 0.000 0.451 141 A N -0.606 122.262 122.820 0.079 0.000 2.640 141 A HA 0.439 4.763 4.320 0.007 0.000 0.282 141 A C 1.365 179.013 177.584 0.106 0.000 1.357 141 A CA 0.451 52.562 52.037 0.123 0.000 0.946 141 A CB -0.414 18.676 19.000 0.150 0.000 1.065 141 A HN 0.313 nan 8.150 nan 0.000 0.541 142 G N -1.506 107.329 108.800 0.059 0.000 3.528 142 G HA2 0.284 4.249 3.960 0.007 0.000 0.266 142 G HA3 0.284 4.249 3.960 0.007 0.000 0.266 142 G C 0.598 175.511 174.900 0.021 0.000 1.004 142 G CA 0.044 45.160 45.100 0.027 0.000 0.853 142 G HN 0.476 nan 8.290 nan 0.000 0.501 143 Q N -0.405 119.420 119.800 0.041 0.000 2.140 143 Q HA 0.105 4.449 4.340 0.007 0.000 0.227 143 Q C -1.461 174.606 176.000 0.112 0.000 0.798 143 Q CA -0.885 54.947 55.803 0.049 0.000 0.987 143 Q CB 1.062 29.864 28.738 0.108 0.000 1.161 143 Q HN 0.165 nan 8.270 nan 0.000 0.480 144 P HA -0.244 nan 4.420 nan 0.000 0.217 144 P C 1.388 178.720 177.300 0.054 0.000 1.162 144 P CA 1.509 64.658 63.100 0.082 0.000 0.901 144 P CB 0.087 31.888 31.700 0.167 0.000 0.793 145 V N -0.760 119.075 119.914 -0.131 0.000 2.759 145 V HA -0.191 3.933 4.120 0.007 0.000 0.256 145 V C 2.378 178.420 176.094 -0.087 0.000 1.080 145 V CA 1.837 64.010 62.300 -0.211 0.000 1.101 145 V CB -1.800 29.786 31.823 -0.395 0.000 0.698 145 V HN 0.120 nan 8.190 nan 0.000 0.477 146 A N -0.068 122.708 122.820 -0.073 0.000 1.930 146 A HA -0.115 4.209 4.320 0.007 0.000 0.217 146 A C 1.913 179.420 177.584 -0.128 0.000 1.175 146 A CA 1.518 53.440 52.037 -0.192 0.000 0.627 146 A CB -0.621 18.086 19.000 -0.488 0.000 0.815 146 A HN 0.487 nan 8.150 nan 0.000 0.443 147 F N -0.347 119.542 119.950 -0.102 0.000 2.558 147 F HA 0.111 4.598 4.527 -0.065 0.000 0.298 147 F C 1.706 177.498 175.800 -0.014 0.000 1.119 147 F CA 0.670 58.670 58.000 0.000 0.000 1.451 147 F CB -0.149 38.779 39.000 -0.121 0.000 1.091 147 F HN 0.086 nan 8.300 nan 0.000 0.563 148 L N -0.913 120.387 121.223 0.128 0.000 2.513 148 L HA 0.152 4.496 4.340 0.007 0.000 0.222 148 L C 0.487 177.365 176.870 0.014 0.000 1.096 148 L CA 0.055 54.928 54.840 0.056 0.000 0.857 148 L CB 0.040 42.120 42.059 0.035 0.000 1.026 148 L HN -0.052 nan 8.230 nan 0.000 0.469 149 L N 0.635 121.862 121.223 0.005 0.000 2.331 149 L HA 0.118 4.463 4.340 0.007 0.000 0.278 149 L C 1.231 178.097 176.870 -0.007 0.000 1.106 149 L CA -0.011 54.823 54.840 -0.009 0.000 0.824 149 L CB 1.507 43.555 42.059 -0.018 0.000 1.142 149 L HN 0.074 nan 8.230 nan 0.000 0.443 150 K N 1.755 122.146 120.400 -0.015 0.000 2.026 150 K HA -0.174 4.150 4.320 0.007 0.000 0.208 150 K C 1.371 177.954 176.600 -0.028 0.000 1.048 150 K CA 1.431 57.704 56.287 -0.024 0.000 0.929 150 K CB 0.130 32.617 32.500 -0.021 0.000 0.713 150 K HN 0.526 nan 8.250 nan 0.000 0.439 151 E N 0.501 120.688 120.200 -0.022 0.000 2.396 151 E HA -0.141 4.213 4.350 0.007 0.000 0.200 151 E C 0.959 177.549 176.600 -0.017 0.000 1.023 151 E CA 0.654 57.041 56.400 -0.022 0.000 0.857 151 E CB 0.066 29.753 29.700 -0.022 0.000 0.775 151 E HN 0.071 nan 8.360 nan 0.000 0.525 152 L N -0.113 121.108 121.223 -0.004 0.000 2.640 152 L HA 0.160 4.504 4.340 0.007 0.000 0.230 152 L C 0.351 177.209 176.870 -0.020 0.000 1.123 152 L CA 0.087 54.950 54.840 0.038 0.000 0.900 152 L CB 0.093 42.213 42.059 0.101 0.000 1.146 152 L HN -0.183 nan 8.230 nan 0.000 0.484 153 K N 0.035 120.380 120.400 -0.091 0.000 2.447 153 K HA 0.324 4.648 4.320 0.007 0.000 0.281 153 K C 1.298 177.755 176.600 -0.238 0.000 1.031 153 K CA 1.062 57.227 56.287 -0.202 0.000 1.019 153 K CB 0.033 32.450 32.500 -0.138 0.000 0.918 153 K HN 0.248 nan 8.250 nan 0.000 0.476 154 G N 3.611 112.171 108.800 -0.400 0.000 2.162 154 G HA2 -0.260 3.704 3.960 0.007 0.000 0.260 154 G HA3 -0.260 3.704 3.960 0.007 0.000 0.260 154 G C 0.595 175.357 174.900 -0.231 0.000 0.976 154 G CA 0.349 45.265 45.100 -0.307 0.000 0.655 154 G HN 0.619 nan 8.290 nan 0.000 0.533 155 K N -0.542 119.731 120.400 -0.211 0.000 2.444 155 K HA 0.328 4.652 4.320 0.007 0.000 0.193 155 K C 0.509 177.170 176.600 0.101 0.000 1.024 155 K CA 0.749 57.030 56.287 -0.011 0.000 1.077 155 K CB -0.009 32.538 32.500 0.078 0.000 0.833 155 K HN 0.834 nan 8.250 nan 0.000 0.517 156 F N -0.543 119.352 119.950 -0.091 0.000 2.641 156 F HA 0.517 5.085 4.527 0.069 0.000 0.308 156 F C -2.927 172.841 175.800 -0.054 0.000 1.105 156 F CA -3.045 54.907 58.000 -0.080 0.000 0.964 156 F CB 0.211 39.126 39.000 -0.141 0.000 1.294 156 F HN -0.273 nan 8.300 nan 0.000 0.442 157 P HA 0.021 nan 4.420 nan 0.000 0.266 157 P C -0.569 176.763 177.300 0.055 0.000 1.186 157 P CA 0.181 63.385 63.100 0.174 0.000 0.767 157 P CB 0.627 32.609 31.700 0.470 0.000 0.820 158 D N 0.335 120.702 120.400 -0.054 0.000 2.382 158 D HA 0.163 4.807 4.640 0.007 0.000 0.240 158 D C -0.150 175.994 176.300 -0.261 0.000 1.146 158 D CA 0.197 54.123 54.000 -0.123 0.000 0.897 158 D CB 0.851 41.594 40.800 -0.094 0.000 1.197 158 D HN -0.031 nan 8.370 nan 0.000 0.432 159 V N 3.179 122.995 119.914 -0.164 0.000 2.495 159 V HA 0.231 4.356 4.120 0.007 0.000 0.298 159 V C -2.208 173.860 176.094 -0.044 0.000 1.031 159 V CA -1.815 60.286 62.300 -0.332 0.000 0.871 159 V CB 1.785 33.621 31.823 0.022 0.000 0.988 159 V HN 0.378 nan 8.190 nan 0.000 0.432 160 P HA 0.151 nan 4.420 nan 0.000 0.255 160 P C 0.969 178.324 177.300 0.093 0.000 1.173 160 P CA 1.608 64.710 63.100 0.003 0.000 0.780 160 P CB 0.218 31.935 31.700 0.029 0.000 0.758 161 G N 2.362 111.192 108.800 0.051 0.000 2.238 161 G HA2 -0.269 3.696 3.960 0.007 0.000 0.217 161 G HA3 -0.269 3.696 3.960 0.007 0.000 0.217 161 G C 0.427 175.215 174.900 -0.186 0.000 0.996 161 G CA -0.451 44.603 45.100 -0.076 0.000 0.632 161 G HN 0.417 nan 8.290 nan 0.000 0.503 162 F N 2.365 122.334 119.950 0.031 0.000 2.639 162 F HA 0.267 4.816 4.527 0.037 0.000 0.302 162 F C 2.273 177.895 175.800 -0.296 0.000 1.097 162 F CA 0.792 58.673 58.000 -0.197 0.000 1.294 162 F CB 0.700 39.663 39.000 -0.061 0.000 1.027 162 F HN 0.215 nan 8.300 nan 0.000 0.550 163 S N 0.490 116.207 115.700 0.028 0.000 2.419 163 S HA -0.219 4.255 4.470 0.007 0.000 0.235 163 S C 1.818 176.418 174.600 -0.001 0.000 1.019 163 S CA 1.042 59.252 58.200 0.016 0.000 0.982 163 S CB -0.942 62.295 63.200 0.061 0.000 0.789 163 S HN 0.720 nan 8.310 nan 0.000 0.490 164 W N 1.973 123.300 121.300 0.046 0.000 2.595 164 W HA 0.307 4.973 4.660 0.009 0.000 0.257 164 W C -0.292 176.264 176.519 0.061 0.000 1.267 164 W CA -0.375 56.988 57.345 0.031 0.000 1.300 164 W CB -0.930 28.526 29.460 -0.006 0.000 1.120 164 W HN -0.017 nan 8.180 nan 0.000 0.618 165 V N 3.295 122.710 119.914 -0.833 0.000 2.555 165 V HA 0.150 4.274 4.120 0.007 0.000 0.286 165 V C 0.257 176.219 176.094 -0.221 0.000 1.044 165 V CA 0.579 62.442 62.300 -0.728 0.000 1.026 165 V CB 1.004 32.386 31.823 -0.734 0.000 0.981 165 V HN -0.025 nan 8.190 nan 0.000 0.480 166 T N 6.739 121.233 114.554 -0.100 0.000 2.833 166 T HA 0.339 4.693 4.350 0.007 0.000 0.297 166 T C -2.562 172.128 174.700 -0.017 0.000 1.015 166 T CA -1.237 60.844 62.100 -0.033 0.000 0.963 166 T CB 1.433 70.311 68.868 0.016 0.000 0.955 166 T HN 0.422 nan 8.240 nan 0.000 0.449 167 P HA 0.010 nan 4.420 nan 0.000 0.253 167 P C 0.906 178.204 177.300 -0.003 0.000 1.170 167 P CA -0.069 63.026 63.100 -0.009 0.000 0.806 167 P CB -0.246 31.439 31.700 -0.024 0.000 0.775 168 C N 3.797 123.101 119.300 0.007 0.000 2.590 168 C HA 0.271 4.735 4.460 0.007 0.000 0.272 168 C C 1.065 176.054 174.990 -0.001 0.000 1.338 168 C CA -0.291 58.731 59.018 0.008 0.000 1.746 168 C CB -0.847 26.904 27.740 0.019 0.000 2.020 168 C HN 0.468 nan 8.230 nan 0.000 0.531 169 I N 1.324 121.891 120.570 -0.005 0.000 2.689 169 I HA 0.662 4.836 4.170 0.007 0.000 0.299 169 I C -0.288 175.822 176.117 -0.011 0.000 1.059 169 I CA -0.471 60.823 61.300 -0.009 0.000 1.055 169 I CB 1.609 39.602 38.000 -0.011 0.000 1.243 169 I HN 0.265 nan 8.210 nan 0.000 0.425 170 S N 3.569 119.263 115.700 -0.009 0.000 2.713 170 S HA 0.700 5.174 4.470 0.007 0.000 0.283 170 S C 1.148 175.748 174.600 0.001 0.000 1.161 170 S CA -0.143 58.052 58.200 -0.007 0.000 0.999 170 S CB 1.516 64.711 63.200 -0.008 0.000 1.039 170 S HN 1.087 nan 8.310 nan 0.000 0.548 171 A N 0.275 123.098 122.820 0.006 0.000 2.125 171 A HA 0.007 4.332 4.320 0.007 0.000 0.219 171 A C 1.739 179.366 177.584 0.072 0.000 1.156 171 A CA 1.228 53.281 52.037 0.027 0.000 0.671 171 A CB -0.671 18.341 19.000 0.020 0.000 0.794 171 A HN 0.609 nan 8.150 nan 0.000 0.459 172 K N 0.284 120.718 120.400 0.056 0.000 2.444 172 K HA 0.062 4.386 4.320 0.007 0.000 0.193 172 K C 0.263 176.896 176.600 0.055 0.000 1.024 172 K CA 0.578 56.906 56.287 0.068 0.000 1.077 172 K CB 0.133 32.621 32.500 -0.018 0.000 0.833 172 K HN 0.476 nan 8.250 nan 0.000 0.517 173 D N -0.576 119.860 120.400 0.060 0.000 2.398 173 D HA 0.096 4.740 4.640 0.007 0.000 0.210 173 D C 0.049 176.407 176.300 0.096 0.000 1.094 173 D CA 0.022 54.057 54.000 0.058 0.000 0.839 173 D CB 0.998 41.810 40.800 0.020 0.000 0.963 173 D HN 0.151 nan 8.370 nan 0.000 0.506 174 I N 0.808 121.439 120.570 0.101 0.000 2.646 174 I HA 0.318 4.492 4.170 0.007 0.000 0.299 174 I C -1.452 174.697 176.117 0.052 0.000 1.036 174 I CA -0.784 60.534 61.300 0.031 0.000 1.074 174 I CB 2.354 40.277 38.000 -0.127 0.000 1.258 174 I HN -0.407 nan 8.210 nan 0.000 0.430 175 V N 6.973 126.897 119.914 0.017 0.000 2.623 175 V HA 0.375 4.499 4.120 0.007 0.000 0.304 175 V C -1.211 174.923 176.094 0.067 0.000 1.054 175 V CA -0.501 61.837 62.300 0.063 0.000 0.882 175 V CB 1.681 33.591 31.823 0.145 0.000 1.002 175 V HN 0.516 nan 8.190 nan 0.000 0.424 176 Y N 4.750 125.166 120.300 0.192 0.000 2.334 176 Y HA 0.671 5.213 4.550 -0.014 0.000 0.328 176 Y C 0.281 176.333 175.900 0.253 0.000 1.130 176 Y CA -0.542 57.693 58.100 0.226 0.000 1.163 176 Y CB 1.510 40.068 38.460 0.165 0.000 1.207 176 Y HN 0.420 nan 8.280 nan 0.000 0.471 177 I N 1.882 122.660 120.570 0.348 0.000 2.478 177 I HA 0.430 4.604 4.170 0.007 0.000 0.287 177 I C 0.402 176.598 176.117 0.132 0.000 1.042 177 I CA -0.449 60.980 61.300 0.215 0.000 1.067 177 I CB 1.921 39.953 38.000 0.054 0.000 1.233 177 I HN 0.848 nan 8.210 nan 0.000 0.431 178 G N 5.187 114.066 108.800 0.132 0.000 2.163 178 G HA2 -0.180 3.784 3.960 0.007 0.000 0.213 178 G HA3 -0.180 3.784 3.960 0.007 0.000 0.213 178 G C 0.113 175.042 174.900 0.047 0.000 0.991 178 G CA -0.686 44.456 45.100 0.069 0.000 0.653 178 G HN 0.466 nan 8.290 nan 0.000 0.518 179 L N 0.243 121.501 121.223 0.059 0.000 2.543 179 L HA 0.334 4.679 4.340 0.007 0.000 0.285 179 L C 1.712 178.550 176.870 -0.053 0.000 1.236 179 L CA 1.347 56.165 54.840 -0.036 0.000 0.871 179 L CB 0.428 42.414 42.059 -0.121 0.000 1.121 179 L HN 0.580 nan 8.230 nan 0.000 0.501 180 R N 0.202 120.642 120.500 -0.100 0.000 2.371 180 R HA 0.146 4.490 4.340 0.007 0.000 0.261 180 R C -0.777 175.466 176.300 -0.095 0.000 0.768 180 R CA -0.351 55.700 56.100 -0.082 0.000 0.992 180 R CB 0.278 30.546 30.300 -0.054 0.000 1.687 180 R HN 0.531 nan 8.270 nan 0.000 0.463 181 D N 1.310 121.638 120.400 -0.120 0.000 2.472 181 D HA 0.251 4.895 4.640 0.007 0.000 0.248 181 D C -1.451 174.856 176.300 0.010 0.000 1.271 181 D CA -0.242 53.728 54.000 -0.049 0.000 0.888 181 D CB 1.730 42.508 40.800 -0.037 0.000 1.337 181 D HN 0.065 nan 8.370 nan 0.000 0.526 182 V N 2.389 122.279 119.914 -0.041 0.000 2.459 182 V HA 0.405 4.529 4.120 0.007 0.000 0.295 182 V C 0.347 176.422 176.094 -0.030 0.000 1.029 182 V CA -0.963 61.309 62.300 -0.046 0.000 0.874 182 V CB 1.833 33.588 31.823 -0.114 0.000 0.985 182 V HN 0.322 nan 8.190 nan 0.000 0.438 183 D N 5.374 125.770 120.400 -0.007 0.000 2.382 183 D HA 0.186 4.831 4.640 0.007 0.000 0.240 183 D C -1.449 174.859 176.300 0.012 0.000 1.146 183 D CA -1.470 52.528 54.000 -0.003 0.000 0.897 183 D CB 1.542 42.340 40.800 -0.004 0.000 1.197 183 D HN 0.245 nan 8.370 nan 0.000 0.432 184 P HA -0.132 nan 4.420 nan 0.000 0.215 184 P C 1.358 178.709 177.300 0.085 0.000 1.157 184 P CA 1.589 64.715 63.100 0.043 0.000 0.874 184 P CB 0.159 31.864 31.700 0.009 0.000 0.790 185 G N 0.055 108.879 108.800 0.040 0.000 2.491 185 G HA2 -0.290 3.674 3.960 0.007 0.000 0.218 185 G HA3 -0.290 3.674 3.960 0.007 0.000 0.218 185 G C 1.445 176.392 174.900 0.079 0.000 1.180 185 G CA 0.921 46.051 45.100 0.050 0.000 0.774 185 G HN 0.295 nan 8.290 nan 0.000 0.562 186 E N -0.667 119.548 120.200 0.025 0.000 2.118 186 E HA -0.165 4.189 4.350 0.007 0.000 0.195 186 E C 2.159 178.743 176.600 -0.028 0.000 0.992 186 E CA 0.813 57.198 56.400 -0.024 0.000 0.804 186 E CB -0.308 29.353 29.700 -0.064 0.000 0.741 186 E HN 0.628 nan 8.360 nan 0.000 0.458 187 H N -0.287 118.737 119.070 -0.077 0.000 2.353 187 H HA -0.184 4.373 4.556 0.001 0.000 0.300 187 H C 2.093 177.397 175.328 -0.040 0.000 1.090 187 H CA 1.614 57.601 56.048 -0.102 0.000 1.327 187 H CB -0.069 29.648 29.762 -0.075 0.000 1.383 187 H HN 0.206 nan 8.280 nan 0.000 0.508 188 Y N 1.544 121.782 120.300 -0.105 0.000 2.053 188 Y HA -0.267 4.282 4.550 -0.002 0.000 0.277 188 Y C 2.649 178.461 175.900 -0.146 0.000 1.159 188 Y CA 2.062 60.084 58.100 -0.129 0.000 1.125 188 Y CB -0.756 37.674 38.460 -0.050 0.000 0.969 188 Y HN 0.147 nan 8.280 nan 0.000 0.492 189 I N 0.549 121.045 120.570 -0.124 0.000 2.118 189 I HA -0.353 3.821 4.170 0.007 0.000 0.241 189 I C 2.509 178.499 176.117 -0.211 0.000 1.070 189 I CA 2.269 63.462 61.300 -0.179 0.000 1.327 189 I CB -0.715 37.248 38.000 -0.061 0.000 1.034 189 I HN 0.440 nan 8.210 nan 0.000 0.405 190 I N -1.523 118.928 120.570 -0.198 0.000 2.493 190 I HA -0.170 4.005 4.170 0.007 0.000 0.254 190 I C 2.317 178.345 176.117 -0.148 0.000 1.160 190 I CA 1.332 62.543 61.300 -0.149 0.000 1.445 190 I CB -0.402 37.478 38.000 -0.201 0.000 1.086 190 I HN 0.052 nan 8.210 nan 0.000 0.433 191 K N 1.288 121.517 120.400 -0.285 0.000 2.044 191 K HA 0.017 4.341 4.320 0.007 0.000 0.204 191 K C 2.191 178.645 176.600 -0.245 0.000 1.049 191 K CA 1.724 57.854 56.287 -0.262 0.000 0.945 191 K CB -0.795 31.461 32.500 -0.406 0.000 0.724 191 K HN 0.341 nan 8.250 nan 0.000 0.440 192 T N 2.009 116.339 114.554 -0.373 0.000 2.746 192 T HA -0.091 4.264 4.350 0.007 0.000 0.267 192 T C 1.599 176.178 174.700 -0.201 0.000 1.039 192 T CA 1.005 62.890 62.100 -0.357 0.000 1.142 192 T CB -0.075 68.438 68.868 -0.591 0.000 0.866 192 T HN -0.042 nan 8.240 nan 0.000 0.444 193 L N 0.485 121.611 121.223 -0.161 0.000 2.599 193 L HA 0.332 4.676 4.340 0.007 0.000 0.230 193 L C 1.757 178.600 176.870 -0.046 0.000 1.141 193 L CA 0.500 55.289 54.840 -0.085 0.000 0.877 193 L CB -1.020 41.003 42.059 -0.061 0.000 1.009 193 L HN 0.444 nan 8.230 nan 0.000 0.447 194 G N 0.430 109.199 108.800 -0.052 0.000 2.273 194 G HA2 -0.302 3.662 3.960 0.007 0.000 0.280 194 G HA3 -0.302 3.662 3.960 0.007 0.000 0.280 194 G C 0.349 175.258 174.900 0.015 0.000 1.047 194 G CA 0.069 45.155 45.100 -0.023 0.000 0.869 194 G HN 0.320 nan 8.290 nan 0.000 0.502 195 I N -0.239 120.359 120.570 0.047 0.000 2.529 195 I HA 0.226 4.400 4.170 0.007 0.000 0.284 195 I C 0.855 177.013 176.117 0.068 0.000 1.082 195 I CA -0.571 60.788 61.300 0.099 0.000 1.406 195 I CB 0.958 39.060 38.000 0.169 0.000 1.405 195 I HN 0.058 nan 8.210 nan 0.000 0.548 196 K N 7.104 127.457 120.400 -0.077 0.000 2.322 196 K HA 0.266 4.590 4.320 0.007 0.000 0.283 196 K C -1.223 175.281 176.600 -0.159 0.000 1.042 196 K CA 0.146 56.198 56.287 -0.392 0.000 0.958 196 K CB 0.357 32.288 32.500 -0.948 0.000 0.984 196 K HN 0.430 nan 8.250 nan 0.000 0.473 197 Y N 1.019 121.111 120.300 -0.347 0.000 2.581 197 Y HA 0.590 5.150 4.550 0.016 0.000 0.337 197 Y C -1.611 174.036 175.900 -0.421 0.000 1.108 197 Y CA -1.617 56.379 58.100 -0.174 0.000 1.033 197 Y CB 0.912 39.361 38.460 -0.019 0.000 1.318 197 Y HN 0.314 nan 8.280 nan 0.000 0.459 198 F N 2.484 122.573 119.950 0.231 0.000 2.552 198 F HA 0.525 5.055 4.527 0.004 0.000 0.369 198 F C 0.442 176.347 175.800 0.174 0.000 1.112 198 F CA -0.693 57.384 58.000 0.127 0.000 1.129 198 F CB 1.506 40.523 39.000 0.029 0.000 1.360 198 F HN 0.731 nan 8.300 nan 0.000 0.473 199 S N 2.352 118.253 115.700 0.336 0.000 2.626 199 S HA 0.175 4.649 4.470 0.007 0.000 0.257 199 S C 1.476 176.165 174.600 0.147 0.000 1.288 199 S CA -0.760 57.552 58.200 0.186 0.000 0.980 199 S CB 0.732 64.005 63.200 0.121 0.000 0.975 199 S HN 0.506 nan 8.310 nan 0.000 0.577 200 M N 1.222 120.872 119.600 0.083 0.000 2.267 200 M HA -0.077 4.407 4.480 0.007 0.000 0.263 200 M C 2.512 178.853 176.300 0.069 0.000 1.063 200 M CA 2.061 57.402 55.300 0.067 0.000 1.090 200 M CB -2.395 30.228 32.600 0.039 0.000 1.392 200 M HN 1.042 nan 8.290 nan 0.000 0.422 201 T N -1.144 113.453 114.554 0.071 0.000 2.777 201 T HA -0.144 4.210 4.350 0.007 0.000 0.266 201 T C 1.629 176.376 174.700 0.078 0.000 1.040 201 T CA 1.647 63.784 62.100 0.062 0.000 1.141 201 T CB 0.001 68.900 68.868 0.052 0.000 0.868 201 T HN 0.263 nan 8.240 nan 0.000 0.444 202 E N 0.724 120.994 120.200 0.117 0.000 2.106 202 E HA 0.018 4.372 4.350 0.007 0.000 0.192 202 E C 2.369 179.054 176.600 0.142 0.000 0.984 202 E CA 0.920 57.408 56.400 0.147 0.000 0.806 202 E CB -0.527 29.311 29.700 0.229 0.000 0.750 202 E HN 0.453 nan 8.360 nan 0.000 0.458 203 V N 1.529 121.517 119.914 0.123 0.000 2.343 203 V HA -0.251 3.873 4.120 0.007 0.000 0.247 203 V C 1.573 177.686 176.094 0.031 0.000 1.051 203 V CA 1.894 64.228 62.300 0.056 0.000 1.036 203 V CB -0.489 31.360 31.823 0.043 0.000 0.654 203 V HN 0.225 nan 8.190 nan 0.000 0.451 204 D N 0.236 120.660 120.400 0.039 0.000 2.092 204 D HA -0.208 4.437 4.640 0.007 0.000 0.193 204 D C 2.160 178.472 176.300 0.020 0.000 0.994 204 D CA 1.814 55.829 54.000 0.025 0.000 0.828 204 D CB -0.219 40.599 40.800 0.028 0.000 0.963 204 D HN 0.469 nan 8.370 nan 0.000 0.450 205 K N 0.497 120.916 120.400 0.032 0.000 2.026 205 K HA -0.110 4.214 4.320 0.007 0.000 0.208 205 K C 2.237 178.850 176.600 0.021 0.000 1.048 205 K CA 0.997 57.300 56.287 0.027 0.000 0.929 205 K CB -0.077 32.444 32.500 0.036 0.000 0.713 205 K HN 0.110 nan 8.250 nan 0.000 0.439 206 L N -0.549 120.691 121.223 0.029 0.000 2.202 206 L HA 0.222 4.566 4.340 0.007 0.000 0.205 206 L C 0.824 177.680 176.870 -0.023 0.000 1.083 206 L CA 0.295 55.143 54.840 0.013 0.000 0.790 206 L CB -0.105 41.975 42.059 0.035 0.000 0.942 206 L HN 0.524 nan 8.230 nan 0.000 0.452 207 G N 0.089 108.868 108.800 -0.036 0.000 2.784 207 G HA2 -0.192 3.772 3.960 0.007 0.000 0.686 207 G HA3 -0.192 3.772 3.960 0.007 0.000 0.686 207 G C -0.013 174.819 174.900 -0.114 0.000 1.156 207 G CA -0.315 44.740 45.100 -0.075 0.000 0.757 207 G HN -0.024 nan 8.290 nan 0.000 0.642 208 I N 2.281 122.764 120.570 -0.144 0.000 2.315 208 I HA -0.011 4.163 4.170 0.007 0.000 0.251 208 I C 2.610 178.630 176.117 -0.161 0.000 1.125 208 I CA 3.256 64.467 61.300 -0.148 0.000 1.392 208 I CB -0.605 37.320 38.000 -0.126 0.000 1.065 208 I HN 0.980 nan 8.210 nan 0.000 0.424 209 G N -0.107 108.525 108.800 -0.279 0.000 2.480 209 G HA2 -0.375 3.589 3.960 0.007 0.000 0.216 209 G HA3 -0.375 3.589 3.960 0.007 0.000 0.216 209 G C 1.748 176.628 174.900 -0.033 0.000 1.200 209 G CA 1.133 46.131 45.100 -0.169 0.000 0.782 209 G HN 0.317 nan 8.290 nan 0.000 0.554 210 K N 0.234 120.593 120.400 -0.068 0.000 2.147 210 K HA 0.028 4.352 4.320 0.007 0.000 0.205 210 K C 2.523 179.047 176.600 -0.128 0.000 1.049 210 K CA 0.963 57.220 56.287 -0.050 0.000 0.936 210 K CB -0.665 31.820 32.500 -0.025 0.000 0.722 210 K HN 0.191 nan 8.250 nan 0.000 0.446 211 V N 0.669 120.439 119.914 -0.240 0.000 2.287 211 V HA -0.279 3.845 4.120 0.007 0.000 0.248 211 V C 2.301 178.007 176.094 -0.647 0.000 1.053 211 V CA 1.770 63.703 62.300 -0.611 0.000 1.027 211 V CB -0.438 31.023 31.823 -0.603 0.000 0.646 211 V HN 0.341 nan 8.190 nan 0.000 0.447 212 M N -0.785 118.588 119.600 -0.377 0.000 2.175 212 M HA -0.121 4.364 4.480 0.007 0.000 0.264 212 M C 2.125 178.183 176.300 -0.403 0.000 1.063 212 M CA 1.371 56.389 55.300 -0.470 0.000 1.119 212 M CB -1.238 31.205 32.600 -0.261 0.000 1.377 212 M HN 0.446 nan 8.290 nan 0.000 0.415 213 E N 0.396 120.530 120.200 -0.109 0.000 2.085 213 E HA -0.210 4.144 4.350 0.007 0.000 0.194 213 E C 1.813 178.451 176.600 0.063 0.000 0.994 213 E CA 1.322 57.756 56.400 0.056 0.000 0.801 213 E CB 0.156 29.896 29.700 0.066 0.000 0.743 213 E HN 0.544 nan 8.360 nan 0.000 0.453 214 E N -0.832 119.368 120.200 0.000 0.000 2.158 214 E HA -0.111 4.244 4.350 0.007 0.000 0.191 214 E C 2.140 178.839 176.600 0.166 0.000 0.982 214 E CA 1.401 57.870 56.400 0.115 0.000 0.823 214 E CB 0.116 29.942 29.700 0.211 0.000 0.766 214 E HN 0.388 nan 8.360 nan 0.000 0.468 215 T N -0.771 113.778 114.554 -0.008 0.000 2.821 215 T HA -0.126 4.228 4.350 0.007 0.000 0.267 215 T C 1.635 176.436 174.700 0.168 0.000 1.046 215 T CA 0.748 62.880 62.100 0.053 0.000 1.139 215 T CB -0.340 68.398 68.868 -0.217 0.000 0.871 215 T HN -0.037 nan 8.240 nan 0.000 0.454 216 F N 2.961 122.973 119.950 0.103 0.000 2.084 216 F HA 0.052 4.584 4.527 0.008 0.000 0.296 216 F C 3.112 178.968 175.800 0.094 0.000 1.111 216 F CA 0.637 58.685 58.000 0.080 0.000 1.224 216 F CB -1.273 37.749 39.000 0.036 0.000 0.991 216 F HN 0.347 nan 8.300 nan 0.000 0.471 217 S N -0.986 114.892 115.700 0.296 0.000 2.442 217 S HA -0.257 4.217 4.470 0.007 0.000 0.236 217 S C 1.935 176.653 174.600 0.197 0.000 1.007 217 S CA 0.975 59.293 58.200 0.197 0.000 0.965 217 S CB -1.310 61.984 63.200 0.158 0.000 0.773 217 S HN 0.497 nan 8.310 nan 0.000 0.504 218 Y N 1.764 122.136 120.300 0.120 0.000 2.231 218 Y HA 0.290 4.844 4.550 0.006 0.000 0.294 218 Y C 1.878 177.830 175.900 0.086 0.000 1.120 218 Y CA 1.091 59.246 58.100 0.092 0.000 1.141 218 Y CB -0.157 38.363 38.460 0.100 0.000 1.022 218 Y HN 0.195 nan 8.280 nan 0.000 0.523 219 L N -0.421 120.932 121.223 0.217 0.000 2.375 219 L HA 0.028 4.372 4.340 0.007 0.000 0.215 219 L C 1.208 178.111 176.870 0.054 0.000 1.108 219 L CA 0.522 55.421 54.840 0.098 0.000 0.830 219 L CB 0.046 42.250 42.059 0.241 0.000 0.959 219 L HN 0.259 nan 8.230 nan 0.000 0.457 220 L N -1.738 119.541 121.223 0.094 0.000 2.966 220 L HA 0.283 4.627 4.340 0.007 0.000 0.262 220 L C 2.234 179.117 176.870 0.022 0.000 1.165 220 L CA 0.082 54.948 54.840 0.044 0.000 0.978 220 L CB -0.009 42.072 42.059 0.037 0.000 1.337 220 L HN 0.100 nan 8.230 nan 0.000 0.563 221 G N 0.996 109.815 108.800 0.031 0.000 2.513 221 G HA2 -0.274 3.691 3.960 0.007 0.000 0.219 221 G HA3 -0.274 3.691 3.960 0.007 0.000 0.219 221 G C 1.733 176.631 174.900 -0.003 0.000 1.160 221 G CA 0.915 46.028 45.100 0.021 0.000 0.767 221 G HN 0.261 nan 8.290 nan 0.000 0.571 222 R N -0.632 119.855 120.500 -0.022 0.000 2.041 222 R HA 0.160 4.505 4.340 0.007 0.000 0.221 222 R C 0.246 176.534 176.300 -0.021 0.000 1.196 222 R CA 0.630 56.715 56.100 -0.024 0.000 0.969 222 R CB 0.030 30.307 30.300 -0.038 0.000 0.858 222 R HN 0.069 nan 8.270 nan 0.000 0.444 223 K N 1.714 122.099 120.400 -0.024 0.000 2.221 223 K HA 0.262 4.586 4.320 0.007 0.000 0.258 223 K C -0.861 175.729 176.600 -0.017 0.000 0.944 223 K CA -0.809 55.467 56.287 -0.018 0.000 0.823 223 K CB 1.932 34.422 32.500 -0.017 0.000 1.113 223 K HN -0.216 nan 8.250 nan 0.000 0.431 224 K N 3.161 123.550 120.400 -0.019 0.000 2.297 224 K HA 0.195 4.519 4.320 0.007 0.000 0.286 224 K C 0.288 176.878 176.600 -0.018 0.000 1.053 224 K CA -0.145 56.126 56.287 -0.026 0.000 0.940 224 K CB 0.630 33.108 32.500 -0.037 0.000 1.019 224 K HN 0.572 nan 8.250 nan 0.000 0.475 225 R N 2.124 122.615 120.500 -0.016 0.000 2.836 225 R HA 0.579 4.924 4.340 0.007 0.000 0.269 225 R C -2.909 173.378 176.300 -0.021 0.000 1.010 225 R CA -2.422 53.671 56.100 -0.011 0.000 0.930 225 R CB 0.274 30.573 30.300 -0.001 0.000 1.218 225 R HN 0.226 nan 8.270 nan 0.000 0.473 226 P HA 0.127 nan 4.420 nan 0.000 0.265 226 P C -0.543 176.764 177.300 0.012 0.000 1.193 226 P CA 0.155 63.215 63.100 -0.065 0.000 0.765 226 P CB 0.392 31.970 31.700 -0.204 0.000 0.823 227 I N 2.972 123.580 120.570 0.064 0.000 2.336 227 I HA 0.229 4.403 4.170 0.007 0.000 0.292 227 I C 0.450 176.695 176.117 0.213 0.000 0.991 227 I CA -0.528 60.846 61.300 0.124 0.000 1.227 227 I CB 0.742 38.804 38.000 0.102 0.000 1.366 227 I HN 0.416 nan 8.210 nan 0.000 0.466 228 H N 6.710 125.879 119.070 0.165 0.000 2.541 228 H HA 0.450 5.009 4.556 0.005 0.000 0.316 228 H C -1.173 174.252 175.328 0.163 0.000 1.043 228 H CA -0.713 55.475 56.048 0.233 0.000 1.232 228 H CB 1.220 31.152 29.762 0.284 0.000 1.406 228 H HN 0.435 nan 8.280 nan 0.000 0.469 229 L N 4.858 126.000 121.223 -0.136 0.000 2.264 229 L HA 0.377 4.721 4.340 0.007 0.000 0.287 229 L C -0.631 176.183 176.870 -0.092 0.000 1.039 229 L CA 0.052 54.870 54.840 -0.037 0.000 0.829 229 L CB 1.037 43.084 42.059 -0.021 0.000 1.211 229 L HN 0.552 nan 8.230 nan 0.000 0.427 230 S N 5.284 120.996 115.700 0.020 0.000 2.420 230 S HA 0.478 4.953 4.470 0.007 0.000 0.313 230 S C -0.933 173.564 174.600 -0.171 0.000 1.079 230 S CA -0.374 57.786 58.200 -0.065 0.000 1.104 230 S CB -0.081 63.026 63.200 -0.155 0.000 0.969 230 S HN 0.440 nan 8.310 nan 0.000 0.471 231 F N 4.777 124.578 119.950 -0.249 0.000 2.347 231 F HA 0.369 4.900 4.527 0.008 0.000 0.366 231 F C -0.005 175.607 175.800 -0.314 0.000 1.107 231 F CA -1.462 56.398 58.000 -0.232 0.000 1.058 231 F CB 0.900 39.803 39.000 -0.163 0.000 1.236 231 F HN 0.444 nan 8.300 nan 0.000 0.456 232 D N 4.410 124.751 120.400 -0.098 0.000 2.312 232 D HA 0.041 4.685 4.640 0.007 0.000 0.252 232 D C 0.960 177.376 176.300 0.193 0.000 1.150 232 D CA 0.198 54.124 54.000 -0.123 0.000 0.870 232 D CB 1.964 42.708 40.800 -0.093 0.000 1.153 232 D HN 0.453 nan 8.370 nan 0.000 0.457 233 V N 3.625 123.632 119.914 0.155 0.000 2.759 233 V HA -0.220 3.904 4.120 0.007 0.000 0.256 233 V C 1.323 177.528 176.094 0.185 0.000 1.080 233 V CA 2.106 64.519 62.300 0.189 0.000 1.101 233 V CB -0.380 31.486 31.823 0.070 0.000 0.698 233 V HN 0.636 nan 8.190 nan 0.000 0.477 234 D N -0.588 119.901 120.400 0.148 0.000 2.363 234 D HA 0.025 4.669 4.640 0.007 0.000 0.226 234 D C 1.920 178.288 176.300 0.114 0.000 1.020 234 D CA 0.930 55.013 54.000 0.139 0.000 0.892 234 D CB -0.523 40.379 40.800 0.169 0.000 0.900 234 D HN 0.372 nan 8.370 nan 0.000 0.531 235 G N 0.037 108.909 108.800 0.120 0.000 2.471 235 G HA2 -0.005 3.959 3.960 0.007 0.000 0.219 235 G HA3 -0.005 3.959 3.960 0.007 0.000 0.219 235 G C 0.696 175.658 174.900 0.104 0.000 1.125 235 G CA 0.112 45.244 45.100 0.052 0.000 0.775 235 G HN 0.277 nan 8.290 nan 0.000 0.548 236 L N 0.061 121.401 121.223 0.194 0.000 2.399 236 L HA 0.313 4.657 4.340 0.007 0.000 0.265 236 L C -0.097 176.912 176.870 0.231 0.000 1.089 236 L CA -0.962 54.025 54.840 0.244 0.000 0.802 236 L CB 1.303 43.549 42.059 0.311 0.000 1.180 236 L HN -0.001 nan 8.230 nan 0.000 0.454 237 D N 1.397 121.972 120.400 0.291 0.000 2.443 237 D HA 0.027 4.672 4.640 0.007 0.000 0.239 237 D C -1.666 174.674 176.300 0.067 0.000 1.136 237 D CA -0.872 53.221 54.000 0.157 0.000 0.879 237 D CB 1.156 42.042 40.800 0.142 0.000 1.195 237 D HN 0.215 nan 8.370 nan 0.000 0.443 238 P HA -0.176 nan 4.420 nan 0.000 0.221 238 P C 0.988 178.225 177.300 -0.106 0.000 1.141 238 P CA 0.548 63.636 63.100 -0.019 0.000 0.794 238 P CB 0.218 31.909 31.700 -0.016 0.000 0.764 239 V N -2.519 117.231 119.914 -0.273 0.000 3.217 239 V HA -0.111 4.013 4.120 0.007 0.000 0.264 239 V C 1.349 177.067 176.094 -0.627 0.000 1.135 239 V CA 1.542 63.550 62.300 -0.485 0.000 1.142 239 V CB -0.949 30.469 31.823 -0.676 0.000 0.754 239 V HN 0.048 nan 8.190 nan 0.000 0.484 240 F N -0.432 119.557 119.950 0.066 0.000 2.619 240 F HA 0.161 4.691 4.527 0.004 0.000 0.281 240 F C 1.467 177.318 175.800 0.084 0.000 1.065 240 F CA 0.659 58.715 58.000 0.093 0.000 1.304 240 F CB -0.030 39.068 39.000 0.164 0.000 1.059 240 F HN 0.118 nan 8.300 nan 0.000 0.648 241 T N -1.465 113.209 114.554 0.200 0.000 3.585 241 T HA 0.260 4.614 4.350 0.007 0.000 0.252 241 T C -2.017 172.731 174.700 0.080 0.000 1.382 241 T CA -1.564 60.619 62.100 0.138 0.000 1.584 241 T CB 0.677 69.638 68.868 0.155 0.000 0.892 241 T HN -0.124 nan 8.240 nan 0.000 0.671 242 P HA -0.008 nan 4.420 nan 0.000 0.218 242 P C 0.838 178.157 177.300 0.032 0.000 1.149 242 P CA 0.652 63.767 63.100 0.025 0.000 0.817 242 P CB -0.099 31.602 31.700 0.002 0.000 0.785 243 A N 0.749 123.590 122.820 0.036 0.000 3.026 243 A HA 0.371 4.695 4.320 0.007 0.000 0.272 243 A C 0.157 177.763 177.584 0.038 0.000 1.782 243 A CA 0.264 52.320 52.037 0.032 0.000 1.451 243 A CB -1.253 17.764 19.000 0.027 0.000 1.081 243 A HN 0.235 nan 8.150 nan 0.000 0.611 244 T N -1.647 112.933 114.554 0.043 0.000 2.841 244 T HA 0.552 4.906 4.350 0.007 0.000 0.296 244 T C 1.220 175.949 174.700 0.050 0.000 1.166 244 T CA -0.046 62.085 62.100 0.052 0.000 1.007 244 T CB 1.582 70.494 68.868 0.075 0.000 1.253 244 T HN 0.335 nan 8.240 nan 0.000 0.511 245 G N 0.087 108.918 108.800 0.051 0.000 2.551 245 G HA2 0.196 4.160 3.960 0.007 0.000 0.216 245 G HA3 0.196 4.160 3.960 0.007 0.000 0.216 245 G C 0.420 175.353 174.900 0.055 0.000 1.137 245 G CA 0.253 45.378 45.100 0.042 0.000 0.798 245 G HN 0.704 nan 8.290 nan 0.000 0.536 246 T N 2.638 117.247 114.554 0.092 0.000 3.585 246 T HA 0.325 4.679 4.350 0.007 0.000 0.252 246 T C -2.796 172.009 174.700 0.176 0.000 1.382 246 T CA -0.891 61.288 62.100 0.132 0.000 1.584 246 T CB 1.874 70.824 68.868 0.137 0.000 0.892 246 T HN 0.078 nan 8.240 nan 0.000 0.671 247 P HA 0.274 nan 4.420 nan 0.000 0.267 247 P C -0.682 176.658 177.300 0.068 0.000 1.205 247 P CA -0.136 63.014 63.100 0.083 0.000 0.765 247 P CB 1.117 32.849 31.700 0.053 0.000 0.828 248 V N 4.398 124.339 119.914 0.045 0.000 2.531 248 V HA 0.189 4.313 4.120 0.007 0.000 0.301 248 V C 0.854 176.954 176.094 0.010 0.000 1.034 248 V CA -1.012 61.298 62.300 0.018 0.000 0.865 248 V CB 1.770 33.577 31.823 -0.027 0.000 0.995 248 V HN 0.505 nan 8.190 nan 0.000 0.424 249 V N 1.806 121.724 119.914 0.006 0.000 3.096 249 V HA 0.727 4.851 4.120 0.007 0.000 0.306 249 V C 1.255 177.353 176.094 0.008 0.000 1.088 249 V CA 0.602 62.904 62.300 0.003 0.000 1.129 249 V CB 0.412 32.234 31.823 -0.003 0.000 1.014 249 V HN 1.877 nan 8.190 nan 0.000 0.486 250 G N 1.297 110.107 108.800 0.017 0.000 2.160 250 G HA2 -0.035 3.929 3.960 0.007 0.000 0.244 250 G HA3 -0.035 3.929 3.960 0.007 0.000 0.244 250 G C 0.476 175.403 174.900 0.045 0.000 1.022 250 G CA 0.211 45.328 45.100 0.028 0.000 0.741 250 G HN 1.782 nan 8.290 nan 0.000 0.508 251 G N -1.136 107.704 108.800 0.065 0.000 2.543 251 G HA2 0.645 4.609 3.960 0.007 0.000 0.290 251 G HA3 0.645 4.609 3.960 0.007 0.000 0.290 251 G C 0.591 175.569 174.900 0.129 0.000 1.310 251 G CA -0.916 44.235 45.100 0.085 0.000 1.025 251 G HN 0.660 nan 8.290 nan 0.000 0.502 252 L N 0.387 121.683 121.223 0.122 0.000 2.483 252 L HA 0.190 4.535 4.340 0.007 0.000 0.275 252 L C 1.352 178.330 176.870 0.180 0.000 1.220 252 L CA -0.253 54.655 54.840 0.114 0.000 0.833 252 L CB 0.737 42.841 42.059 0.076 0.000 1.102 252 L HN 0.648 nan 8.230 nan 0.000 0.490 253 S N 0.919 116.679 115.700 0.100 0.000 2.652 253 S HA 0.099 4.573 4.470 0.007 0.000 0.270 253 S C 0.757 175.132 174.600 -0.375 0.000 1.243 253 S CA -0.553 57.633 58.200 -0.023 0.000 0.999 253 S CB 0.659 63.867 63.200 0.013 0.000 0.973 253 S HN 0.578 nan 8.310 nan 0.000 0.544 254 Y N 1.662 121.207 120.300 -1.257 0.000 2.165 254 Y HA -0.153 4.402 4.550 0.007 0.000 0.286 254 Y C 2.536 178.223 175.900 -0.356 0.000 1.155 254 Y CA 1.842 59.449 58.100 -0.822 0.000 1.164 254 Y CB -0.177 37.714 38.460 -0.948 0.000 0.978 254 Y HN 0.691 nan 8.280 nan 0.000 0.513 255 R N 0.079 120.517 120.500 -0.103 0.000 2.096 255 R HA -0.152 4.192 4.340 0.007 0.000 0.235 255 R C 2.149 178.434 176.300 -0.025 0.000 1.127 255 R CA 1.820 57.909 56.100 -0.019 0.000 0.968 255 R CB -0.241 30.065 30.300 0.011 0.000 0.861 255 R HN 0.498 nan 8.270 nan 0.000 0.440 256 E N -0.550 119.628 120.200 -0.037 0.000 2.107 256 E HA -0.082 4.272 4.350 0.007 0.000 0.191 256 E C 2.069 178.693 176.600 0.039 0.000 0.982 256 E CA 0.917 57.329 56.400 0.020 0.000 0.809 256 E CB -0.072 29.631 29.700 0.005 0.000 0.756 256 E HN 0.472 nan 8.360 nan 0.000 0.459 257 G N 1.399 110.185 108.800 -0.024 0.000 2.421 257 G HA2 -0.231 3.733 3.960 0.007 0.000 0.216 257 G HA3 -0.231 3.733 3.960 0.007 0.000 0.216 257 G C 1.567 176.442 174.900 -0.042 0.000 1.171 257 G CA 0.345 45.468 45.100 0.038 0.000 0.775 257 G HN 0.091 nan 8.290 nan 0.000 0.543 258 L N -1.001 120.108 121.223 -0.189 0.000 2.141 258 L HA -0.045 4.299 4.340 0.007 0.000 0.209 258 L C 2.583 179.418 176.870 -0.057 0.000 1.094 258 L CA 0.984 55.712 54.840 -0.186 0.000 0.763 258 L CB -0.367 41.545 42.059 -0.245 0.000 0.908 258 L HN 0.305 nan 8.230 nan 0.000 0.437 259 Y N 0.740 120.991 120.300 -0.081 0.000 2.200 259 Y HA -0.231 4.322 4.550 0.006 0.000 0.290 259 Y C 2.377 178.265 175.900 -0.021 0.000 1.137 259 Y CA 1.352 59.427 58.100 -0.042 0.000 1.163 259 Y CB -0.104 38.331 38.460 -0.043 0.000 0.988 259 Y HN 0.017 nan 8.280 nan 0.000 0.518 260 I N -0.370 120.191 120.570 -0.015 0.000 2.127 260 I HA -0.364 3.811 4.170 0.007 0.000 0.241 260 I C 2.498 178.578 176.117 -0.061 0.000 1.075 260 I CA 2.096 63.366 61.300 -0.050 0.000 1.334 260 I CB -0.821 37.194 38.000 0.024 0.000 1.040 260 I HN 0.363 nan 8.210 nan 0.000 0.405 261 T N -1.756 112.777 114.554 -0.035 0.000 2.821 261 T HA -0.159 4.195 4.350 0.007 0.000 0.267 261 T C 1.582 176.239 174.700 -0.071 0.000 1.046 261 T CA 1.224 63.291 62.100 -0.055 0.000 1.139 261 T CB -0.478 68.328 68.868 -0.104 0.000 0.871 261 T HN 0.424 nan 8.240 nan 0.000 0.454 262 E N 0.801 120.929 120.200 -0.120 0.000 2.150 262 E HA -0.090 4.264 4.350 0.007 0.000 0.193 262 E C 2.449 179.020 176.600 -0.050 0.000 0.985 262 E CA 0.872 57.218 56.400 -0.089 0.000 0.814 262 E CB -0.029 29.587 29.700 -0.141 0.000 0.752 262 E HN 0.490 nan 8.360 nan 0.000 0.466 263 E N 0.701 120.809 120.200 -0.154 0.000 2.107 263 E HA -0.074 4.280 4.350 0.007 0.000 0.191 263 E C 2.106 178.796 176.600 0.149 0.000 0.982 263 E CA 0.548 56.933 56.400 -0.025 0.000 0.809 263 E CB 0.003 29.682 29.700 -0.036 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 I N 0.405 121.077 120.570 0.171 0.000 2.394 264 I HA -0.261 3.914 4.170 0.007 0.000 0.251 264 I C 2.384 178.515 176.117 0.024 0.000 1.136 264 I CA 0.811 62.213 61.300 0.170 0.000 1.425 264 I CB -0.241 37.836 38.000 0.127 0.000 1.079 264 I HN 0.084 nan 8.210 nan 0.000 0.425 265 Y N 2.108 122.359 120.300 -0.082 0.000 2.200 265 Y HA -0.198 4.355 4.550 0.006 0.000 0.290 265 Y C 2.318 178.182 175.900 -0.061 0.000 1.137 265 Y CA 1.530 59.579 58.100 -0.085 0.000 1.163 265 Y CB -0.188 38.221 38.460 -0.086 0.000 0.988 265 Y HN -0.065 nan 8.280 nan 0.000 0.518 266 K N -0.380 119.942 120.400 -0.131 0.000 2.280 266 K HA -0.129 4.195 4.320 0.007 0.000 0.202 266 K C 1.991 178.417 176.600 -0.290 0.000 1.047 266 K CA 1.596 57.752 56.287 -0.219 0.000 0.942 266 K CB -0.271 32.193 32.500 -0.060 0.000 0.739 266 K HN 0.566 nan 8.250 nan 0.000 0.457 267 T N -2.899 111.467 114.554 -0.313 0.000 3.055 267 T HA 0.029 4.384 4.350 0.007 0.000 0.265 267 T C 1.608 176.147 174.700 -0.268 0.000 1.111 267 T CA 0.802 62.688 62.100 -0.356 0.000 1.118 267 T CB -0.117 68.464 68.868 -0.479 0.000 0.909 267 T HN 0.336 nan 8.240 nan 0.000 0.501 268 G N 1.306 109.936 108.800 -0.283 0.000 2.196 268 G HA2 -0.256 3.709 3.960 0.007 0.000 0.268 268 G HA3 -0.256 3.709 3.960 0.007 0.000 0.268 268 G C 0.555 175.382 174.900 -0.122 0.000 0.975 268 G CA 0.600 45.568 45.100 -0.220 0.000 0.648 268 G HN 0.608 nan 8.290 nan 0.000 0.538 269 L N -0.160 120.991 121.223 -0.120 0.000 2.741 269 L HA 0.433 4.777 4.340 0.007 0.000 0.237 269 L C 1.004 177.859 176.870 -0.026 0.000 1.178 269 L CA -0.666 54.132 54.840 -0.069 0.000 0.973 269 L CB 0.334 42.345 42.059 -0.080 0.000 1.255 269 L HN 0.249 nan 8.230 nan 0.000 0.498 270 L N -0.744 120.466 121.223 -0.021 0.000 2.418 270 L HA 0.061 4.405 4.340 0.007 0.000 0.274 270 L C 1.040 177.936 176.870 0.043 0.000 1.135 270 L CA 0.882 55.721 54.840 -0.001 0.000 0.870 270 L CB 1.298 43.318 42.059 -0.066 0.000 1.154 270 L HN -0.015 nan 8.230 nan 0.000 0.462 271 S N 2.567 118.314 115.700 0.079 0.000 2.641 271 S HA 0.480 4.954 4.470 0.007 0.000 0.239 271 S C 0.489 175.081 174.600 -0.013 0.000 1.081 271 S CA 0.344 58.598 58.200 0.091 0.000 0.904 271 S CB 0.030 63.355 63.200 0.209 0.000 0.803 271 S HN 0.836 nan 8.310 nan 0.000 0.510 272 G N 1.051 109.858 108.800 0.012 0.000 2.563 272 G HA2 0.668 4.632 3.960 0.007 0.000 0.302 272 G HA3 0.668 4.632 3.960 0.007 0.000 0.302 272 G C -1.974 172.739 174.900 -0.311 0.000 1.301 272 G CA -0.448 44.542 45.100 -0.183 0.000 0.965 272 G HN 0.361 nan 8.290 nan 0.000 0.480 273 L N 1.129 122.199 121.223 -0.256 0.000 2.445 273 L HA 0.544 4.888 4.340 0.007 0.000 0.262 273 L C -1.578 175.209 176.870 -0.139 0.000 0.974 273 L CA -0.866 53.839 54.840 -0.225 0.000 0.822 273 L CB 2.540 44.533 42.059 -0.110 0.000 1.339 273 L HN 0.446 nan 8.230 nan 0.000 0.409 274 D N 5.357 125.692 120.400 -0.108 0.000 2.498 274 D HA 0.448 5.092 4.640 0.007 0.000 0.247 274 D C -0.585 175.694 176.300 -0.034 0.000 1.070 274 D CA -0.273 53.716 54.000 -0.019 0.000 0.842 274 D CB 3.045 43.877 40.800 0.052 0.000 1.361 274 D HN 0.194 nan 8.370 nan 0.000 0.484 275 I N 3.091 123.636 120.570 -0.042 0.000 2.428 275 I HA 0.270 4.444 4.170 0.007 0.000 0.279 275 I C -0.008 176.067 176.117 -0.069 0.000 1.040 275 I CA -0.374 60.880 61.300 -0.077 0.000 1.171 275 I CB 0.455 38.403 38.000 -0.087 0.000 1.312 275 I HN 0.199 nan 8.210 nan 0.000 0.470 276 M N 4.124 123.653 119.600 -0.119 0.000 2.821 276 M HA 0.488 4.972 4.480 0.007 0.000 0.304 276 M C 0.720 176.959 176.300 -0.102 0.000 1.233 276 M CA -0.464 54.755 55.300 -0.135 0.000 0.851 276 M CB 1.274 33.713 32.600 -0.267 0.000 1.723 276 M HN 0.313 nan 8.290 nan 0.000 0.493 277 E N -1.048 119.120 120.200 -0.054 0.000 3.496 277 E HA -0.126 4.228 4.350 0.007 0.000 0.300 277 E C -0.728 175.881 176.600 0.014 0.000 0.877 277 E CA 0.350 56.746 56.400 -0.006 0.000 1.050 277 E CB -2.094 27.605 29.700 -0.002 0.000 1.532 277 E HN 0.509 nan 8.360 nan 0.000 0.447 278 V N 2.385 122.304 119.914 0.008 0.000 2.397 278 V HA 0.095 4.219 4.120 0.007 0.000 0.262 278 V C 0.649 176.755 176.094 0.021 0.000 1.047 278 V CA -0.087 62.222 62.300 0.015 0.000 1.003 278 V CB 0.782 32.609 31.823 0.006 0.000 1.037 278 V HN 0.133 nan 8.190 nan 0.000 0.480 279 N N 7.608 126.322 118.700 0.023 0.000 2.501 279 N HA 0.365 5.109 4.740 0.007 0.000 0.245 279 N C -1.995 173.527 175.510 0.019 0.000 0.974 279 N CA -2.123 50.939 53.050 0.021 0.000 0.941 279 N CB 2.448 40.947 38.487 0.020 0.000 1.122 279 N HN 0.174 nan 8.380 nan 0.000 0.507 280 P HA -0.041 nan 4.420 nan 0.000 0.221 280 P C 1.056 178.364 177.300 0.013 0.000 1.150 280 P CA 1.220 64.329 63.100 0.016 0.000 0.800 280 P CB 0.212 31.921 31.700 0.016 0.000 0.787 281 T N -3.708 110.853 114.554 0.012 0.000 3.118 281 T HA 0.046 4.401 4.350 0.007 0.000 0.260 281 T C 1.355 176.061 174.700 0.009 0.000 1.139 281 T CA 0.556 62.662 62.100 0.009 0.000 1.085 281 T CB -0.944 67.928 68.868 0.007 0.000 0.934 281 T HN 0.048 nan 8.240 nan 0.000 0.518 282 L N 0.984 122.214 121.223 0.012 0.000 2.628 282 L HA 0.390 4.734 4.340 0.007 0.000 0.229 282 L C 1.443 178.320 176.870 0.012 0.000 1.137 282 L CA -0.514 54.334 54.840 0.013 0.000 0.909 282 L CB -0.189 41.880 42.059 0.017 0.000 1.137 282 L HN 0.369 nan 8.230 nan 0.000 0.470 283 G N -0.188 108.619 108.800 0.011 0.000 2.380 283 G HA2 0.122 4.086 3.960 0.007 0.000 0.262 283 G HA3 0.122 4.086 3.960 0.007 0.000 0.262 283 G C 0.586 175.490 174.900 0.006 0.000 1.243 283 G CA -0.348 44.757 45.100 0.009 0.000 0.865 283 G HN 0.146 nan 8.290 nan 0.000 0.513 284 K N 0.044 120.445 120.400 0.003 0.000 2.288 284 K HA 0.011 4.335 4.320 0.007 0.000 0.201 284 K C 1.229 177.829 176.600 -0.000 0.000 1.048 284 K CA 1.247 57.535 56.287 0.001 0.000 0.956 284 K CB 0.110 32.608 32.500 -0.002 0.000 0.746 284 K HN 0.677 nan 8.250 nan 0.000 0.461 285 T N -4.035 110.519 114.554 0.000 0.000 2.900 285 T HA 0.257 4.611 4.350 0.007 0.000 0.303 285 T C -2.618 172.083 174.700 0.002 0.000 1.142 285 T CA -1.964 60.136 62.100 -0.000 0.000 1.007 285 T CB 2.028 70.894 68.868 -0.003 0.000 1.156 285 T HN -0.328 nan 8.240 nan 0.000 0.490 286 P HA -0.139 nan 4.420 nan 0.000 0.216 286 P C 1.423 178.726 177.300 0.005 0.000 1.150 286 P CA 1.449 64.551 63.100 0.004 0.000 0.843 286 P CB 0.139 31.841 31.700 0.003 0.000 0.787 287 E N 0.847 121.049 120.200 0.003 0.000 2.160 287 E HA -0.233 4.121 4.350 0.007 0.000 0.195 287 E C 1.690 178.293 176.600 0.006 0.000 0.991 287 E CA 1.628 58.029 56.400 0.003 0.000 0.810 287 E CB -1.031 28.668 29.700 -0.002 0.000 0.742 287 E HN 0.299 nan 8.360 nan 0.000 0.466 288 E N -0.156 120.047 120.200 0.004 0.000 2.204 288 E HA -0.099 4.255 4.350 0.007 0.000 0.194 288 E C 2.050 178.660 176.600 0.017 0.000 0.989 288 E CA 1.182 57.587 56.400 0.007 0.000 0.824 288 E CB 0.122 29.823 29.700 0.002 0.000 0.756 288 E HN 0.218 nan 8.360 nan 0.000 0.477 289 V N 0.882 120.805 119.914 0.015 0.000 2.488 289 V HA -0.165 3.959 4.120 0.007 0.000 0.246 289 V C 2.232 178.339 176.094 0.021 0.000 1.046 289 V CA 1.736 64.047 62.300 0.018 0.000 1.053 289 V CB -0.361 31.471 31.823 0.014 0.000 0.679 289 V HN 0.277 nan 8.190 nan 0.000 0.458 290 T N -0.461 114.104 114.554 0.018 0.000 2.746 290 T HA -0.194 4.161 4.350 0.007 0.000 0.267 290 T C 2.059 176.778 174.700 0.030 0.000 1.039 290 T CA 1.542 63.654 62.100 0.020 0.000 1.142 290 T CB -0.177 68.699 68.868 0.014 0.000 0.866 290 T HN 0.324 nan 8.240 nan 0.000 0.444 291 R N 0.452 120.973 120.500 0.034 0.000 2.088 291 R HA -0.133 4.211 4.340 0.007 0.000 0.232 291 R C 2.656 179.004 176.300 0.081 0.000 1.136 291 R CA 2.021 58.154 56.100 0.056 0.000 0.926 291 R CB -0.743 29.588 30.300 0.051 0.000 0.837 291 R HN 0.311 nan 8.270 nan 0.000 0.429 292 T N 0.581 115.177 114.554 0.069 0.000 2.624 292 T HA -0.181 4.173 4.350 0.007 0.000 0.268 292 T C 1.883 176.614 174.700 0.051 0.000 1.041 292 T CA 1.810 63.953 62.100 0.071 0.000 1.159 292 T CB -0.364 68.535 68.868 0.051 0.000 0.863 292 T HN 0.051 nan 8.240 nan 0.000 0.434 293 V N 2.337 122.272 119.914 0.035 0.000 2.295 293 V HA -0.194 3.930 4.120 0.007 0.000 0.246 293 V C 2.481 178.588 176.094 0.022 0.000 1.049 293 V CA 1.670 63.982 62.300 0.020 0.000 1.024 293 V CB -0.705 31.128 31.823 0.016 0.000 0.648 293 V HN 0.434 nan 8.190 nan 0.000 0.447 294 N N 0.360 119.085 118.700 0.041 0.000 2.061 294 N HA -0.186 4.558 4.740 0.007 0.000 0.193 294 N C 2.108 177.668 175.510 0.083 0.000 1.030 294 N CA 2.229 55.311 53.050 0.053 0.000 0.856 294 N CB -0.804 37.717 38.487 0.057 0.000 1.023 294 N HN 0.643 nan 8.380 nan 0.000 0.424 295 T N -0.625 114.008 114.554 0.131 0.000 2.867 295 T HA 0.073 4.427 4.350 0.007 0.000 0.268 295 T C 1.912 176.587 174.700 -0.042 0.000 1.057 295 T CA 1.329 63.525 62.100 0.160 0.000 1.136 295 T CB -0.223 68.827 68.868 0.303 0.000 0.874 295 T HN 0.186 nan 8.240 nan 0.000 0.466 296 A N 1.071 123.859 122.820 -0.053 0.000 1.865 296 A HA 0.025 4.349 4.320 0.007 0.000 0.217 296 A C 2.659 180.162 177.584 -0.135 0.000 1.191 296 A CA 2.004 53.958 52.037 -0.139 0.000 0.623 296 A CB -1.233 17.713 19.000 -0.090 0.000 0.826 296 A HN 0.450 nan 8.150 nan 0.000 0.444 297 V N -0.030 119.845 119.914 -0.065 0.000 2.332 297 V HA -0.294 3.831 4.120 0.007 0.000 0.248 297 V C 3.059 179.113 176.094 -0.067 0.000 1.055 297 V CA 2.089 64.359 62.300 -0.050 0.000 1.038 297 V CB -1.337 30.477 31.823 -0.015 0.000 0.651 297 V HN 0.639 nan 8.190 nan 0.000 0.450 298 A N -0.423 122.363 122.820 -0.056 0.000 1.940 298 A HA -0.169 4.155 4.320 0.007 0.000 0.219 298 A C 2.213 179.696 177.584 -0.168 0.000 1.176 298 A CA 1.842 53.837 52.037 -0.069 0.000 0.631 298 A CB -0.518 18.490 19.000 0.013 0.000 0.814 298 A HN 0.527 nan 8.150 nan 0.000 0.446 299 L N -1.007 120.063 121.223 -0.255 0.000 2.093 299 L HA -0.132 4.212 4.340 0.007 0.000 0.208 299 L C 2.780 179.483 176.870 -0.277 0.000 1.085 299 L CA 1.646 56.279 54.840 -0.344 0.000 0.755 299 L CB -0.745 40.967 42.059 -0.577 0.000 0.904 299 L HN 0.331 nan 8.230 nan 0.000 0.435 300 T N 0.226 114.655 114.554 -0.208 0.000 2.737 300 T HA -0.136 4.218 4.350 0.007 0.000 0.265 300 T C 1.959 176.639 174.700 -0.034 0.000 1.038 300 T CA 1.159 63.189 62.100 -0.116 0.000 1.144 300 T CB -0.246 68.607 68.868 -0.025 0.000 0.866 300 T HN 0.181 nan 8.240 nan 0.000 0.434 301 L N 0.902 122.112 121.223 -0.022 0.000 2.127 301 L HA -0.118 4.226 4.340 0.007 0.000 0.211 301 L C 2.854 179.678 176.870 -0.077 0.000 1.089 301 L CA 0.969 55.815 54.840 0.010 0.000 0.757 301 L CB -0.629 41.420 42.059 -0.017 0.000 0.899 301 L HN 0.287 nan 8.230 nan 0.000 0.434 302 S N -0.771 114.838 115.700 -0.151 0.000 2.368 302 S HA -0.202 4.272 4.470 0.007 0.000 0.225 302 S C 2.186 176.631 174.600 -0.259 0.000 1.030 302 S CA 1.430 59.509 58.200 -0.202 0.000 0.999 302 S CB -0.276 62.808 63.200 -0.193 0.000 0.844 302 S HN 0.518 nan 8.310 nan 0.000 0.459 303 C N 0.710 119.812 119.300 -0.331 0.000 2.411 303 C HA -0.025 4.439 4.460 0.007 0.000 0.279 303 C C 1.557 176.224 174.990 -0.538 0.000 1.288 303 C CA 0.482 59.208 59.018 -0.488 0.000 1.764 303 C CB -1.701 25.543 27.740 -0.827 0.000 1.974 303 C HN 0.631 nan 8.230 nan 0.000 0.498 304 F N 0.392 120.247 119.950 -0.158 0.000 2.819 304 F HA 0.422 4.953 4.527 0.007 0.000 0.294 304 F C 1.571 177.234 175.800 -0.229 0.000 1.166 304 F CA 0.552 58.438 58.000 -0.190 0.000 1.374 304 F CB -0.528 38.217 39.000 -0.427 0.000 0.956 304 F HN 0.333 nan 8.300 nan 0.000 0.509 305 G N -0.689 107.636 108.800 -0.792 0.000 2.436 305 G HA2 -0.246 3.718 3.960 0.007 0.000 0.204 305 G HA3 -0.246 3.718 3.960 0.007 0.000 0.204 305 G C 0.440 175.013 174.900 -0.546 0.000 1.026 305 G CA -0.272 44.174 45.100 -1.090 0.000 0.658 305 G HN 0.192 nan 8.290 nan 0.000 0.499 306 T N 3.164 117.549 114.554 -0.282 0.000 2.792 306 T HA 0.421 4.775 4.350 0.007 0.000 0.286 306 T C 0.289 174.884 174.700 -0.175 0.000 0.970 306 T CA 0.720 62.718 62.100 -0.169 0.000 1.187 306 T CB 1.002 69.812 68.868 -0.096 0.000 0.915 306 T HN 0.458 nan 8.240 nan 0.000 0.529 307 K N 2.250 122.573 120.400 -0.127 0.000 2.156 307 K HA 0.387 4.711 4.320 0.007 0.000 0.250 307 K C 1.157 177.735 176.600 -0.037 0.000 0.955 307 K CA -0.993 55.245 56.287 -0.082 0.000 0.855 307 K CB 1.597 34.062 32.500 -0.058 0.000 1.101 307 K HN 0.395 nan 8.250 nan 0.000 0.434 308 R N 1.048 121.541 120.500 -0.012 0.000 2.236 308 R HA -0.098 4.246 4.340 0.007 0.000 0.208 308 R C 1.429 177.737 176.300 0.013 0.000 1.036 308 R CA 1.060 57.166 56.100 0.011 0.000 1.001 308 R CB 0.159 30.479 30.300 0.033 0.000 0.896 308 R HN 0.696 nan 8.270 nan 0.000 0.464 309 E N -0.034 120.174 120.200 0.013 0.000 2.427 309 E HA 0.090 4.444 4.350 0.007 0.000 0.196 309 E C 0.539 177.144 176.600 0.009 0.000 1.028 309 E CA 0.437 56.847 56.400 0.017 0.000 0.864 309 E CB 0.308 30.023 29.700 0.025 0.000 0.813 309 E HN 0.181 nan 8.360 nan 0.000 0.514 310 G N 0.005 108.804 108.800 -0.002 0.000 2.497 310 G HA2 -0.067 3.897 3.960 0.007 0.000 0.686 310 G HA3 -0.067 3.897 3.960 0.007 0.000 0.686 310 G C -1.571 173.321 174.900 -0.014 0.000 1.288 310 G CA -0.560 44.535 45.100 -0.008 0.000 0.899 310 G HN 0.225 nan 8.290 nan 0.000 0.608 311 N N 0.164 118.853 118.700 -0.019 0.000 2.264 311 N HA 0.680 5.424 4.740 0.007 0.000 0.288 311 N C -0.739 174.770 175.510 -0.002 0.000 1.094 311 N CA -0.933 52.094 53.050 -0.039 0.000 0.817 311 N CB 1.772 40.230 38.487 -0.048 0.000 1.604 311 N HN 0.870 nan 8.380 nan 0.000 0.473 312 H N -0.662 118.394 119.070 -0.023 0.000 2.759 312 H HA 0.431 4.992 4.556 0.007 0.000 0.354 312 H C -1.149 174.252 175.328 0.121 0.000 1.074 312 H CA -0.849 55.193 56.048 -0.010 0.000 1.226 312 H CB 1.362 31.053 29.762 -0.119 0.000 1.648 312 H HN 0.313 nan 8.280 nan 0.000 0.529 313 K N 3.868 124.465 120.400 0.328 0.000 2.451 313 K HA 0.138 4.462 4.320 0.007 0.000 0.280 313 K C -2.332 174.439 176.600 0.284 0.000 1.020 313 K CA -1.143 55.277 56.287 0.223 0.000 1.008 313 K CB 0.382 33.002 32.500 0.200 0.000 0.917 313 K HN 0.436 nan 8.250 nan 0.000 0.478 314 P HA 0.014 nan 4.420 nan 0.000 0.272 314 P C -0.746 176.621 177.300 0.111 0.000 1.223 314 P CA 0.153 63.337 63.100 0.141 0.000 0.784 314 P CB 0.628 32.360 31.700 0.054 0.000 0.923 315 E N -2.315 117.946 120.200 0.102 0.000 3.975 315 E HA -0.170 4.184 4.350 0.007 0.000 0.342 315 E C -0.481 176.120 176.600 0.003 0.000 0.677 315 E CA 1.175 57.601 56.400 0.044 0.000 1.238 315 E CB -1.913 27.799 29.700 0.020 0.000 1.665 315 E HN 0.466 nan 8.360 nan 0.000 0.429 316 T N 1.217 115.768 114.554 -0.006 0.000 2.744 316 T HA 0.276 4.630 4.350 0.007 0.000 0.291 316 T C -0.478 174.097 174.700 -0.208 0.000 0.957 316 T CA -0.474 61.514 62.100 -0.186 0.000 1.002 316 T CB 1.136 69.766 68.868 -0.397 0.000 0.919 316 T HN 0.085 nan 8.240 nan 0.000 0.468 317 D N 1.896 122.191 120.400 -0.176 0.000 2.411 317 D HA 0.165 4.809 4.640 0.007 0.000 0.225 317 D C 0.189 176.409 176.300 -0.133 0.000 1.156 317 D CA -0.400 53.548 54.000 -0.085 0.000 0.874 317 D CB 0.263 41.036 40.800 -0.045 0.000 1.034 317 D HN 0.512 nan 8.370 nan 0.000 0.502 318 Y N 2.453 122.728 120.300 -0.041 0.000 2.680 318 Y HA 0.085 4.640 4.550 0.007 0.000 0.303 318 Y C 0.656 176.539 175.900 -0.028 0.000 1.166 318 Y CA 0.277 58.358 58.100 -0.032 0.000 1.344 318 Y CB -0.004 38.429 38.460 -0.046 0.000 1.002 318 Y HN 0.310 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.269 121.223 0.076 0.000 2.949 319 L HA 0.000 4.344 4.340 0.007 0.000 0.249 319 L CA 0.000 54.865 54.840 0.042 0.000 0.813 319 L CB 0.000 42.078 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502